4-[({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-1-methylpiperidin-4-ol

• ChemBase ID: 573605
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: n1c(c2c(nc1C1CCCC1)CCNCC2)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNc1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-25-12-8-20(26,9-13-25)14-22-19-16-6-10-21-11-7-17(16)23-18(24-19)15-4-2-3-5-15/h15,21,26H,2-14H2,1H3,(H,22,23,24)
• InChIKey: QCEIEDIFEDQHTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-1-methylpiperidin-4-ol
• IUPAC Traditional name: 4-[({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-1-methylpiperidin-4-ol
• Synonyms: 4-{[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl}-1-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.322623
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.0482187
• LogD (pH = 7.4): -2.1074767
• Log P: 1.346564
• Molar Refractivity: 106.823 cm^3
• Polarizability: 40.39082 Å^3
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.16
• LOG S: -1.8
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 4