N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 524747
• Molecular Formular: C15H23N7
• Molecular Mass: 301.39002
• Monoisotopic Mass: 301.20149377
• SMILES: c1(ncnn1C)C(Nc1c2c(ncn1)CNCC2)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1ncnc2c1CCNC2)C
• InChI: InChI=1S/C15H23N7/c1-10(2)6-12(15-19-9-20-22(15)3)21-14-11-4-5-16-7-13(11)17-8-18-14/h8-10,12,16H,4-7H2,1-3H3,(H,17,18,21)
• InChIKey: UYYYXQFVXDWANH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.207733
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1268324
• LogD (pH = 7.4): 0.5891732
• Log P: 1.1585348
• Molar Refractivity: 99.4496 cm^3
• Polarizability: 32.410496 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.36
• LOG S: -0.7
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 5