N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase ID: 714544
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(Cc1n[nH]c2c1CCCC2)C)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C16H21N5O3/c1-20(9-13-11-5-3-4-6-12(11)18-19-13)14(22)7-10-8-17-16(24)21(2)15(10)23/h8H,3-7,9H2,1-2H3,(H,17,24)(H,18,19)
• InChIKey: DJXLRIZQRAARHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC Traditional name: N-methyl-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• Synonyms: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14496692
• LogD (pH = 7.4): -0.14515086
• Log P: -0.14485116
• Molar Refractivity: 88.3966 cm^3
• Polarizability: 32.92757 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.41
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 4