1-{4-[(3-methylbutyl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 442600
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(nc2c(c1NCCC(C)C)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CC(CCNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)C
• InChI: InChI=1S/C19H25N5O/c1-13(2)6-9-21-19-16-7-10-24(14(3)25)12-17(16)22-18(23-19)15-5-4-8-20-11-15/h4-5,8,11,13H,6-7,9-10,12H2,1-3H3,(H,21,22,23)
• InChIKey: GDTMNFFGIXPWET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylbutyl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3-methylbutyl)amino]-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N-(3-methylbutyl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.56713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3303773
• LogD (pH = 7.4): 2.35419
• Log P: 2.3545017
• 摩尔折射率: 110.5073 cm^3
• 极化性: 37.944668 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.35
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5