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

• ChemBase编号: 547925
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(nc(nc1CN(C(=O)C)CC2)C)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(NCc2nc(C)c3c(n2)CCCC3)c2c(n1)CN(CC2)C(=O)C
• InChI: InChI=1S/C20H26N6O/c1-12-15-6-4-5-7-17(15)25-19(22-12)10-21-20-16-8-9-26(14(3)27)11-18(16)23-13(2)24-20/h4-11H2,1-3H3,(H,21,23,24)
• InChIKey: BYDOLXPXSDTTJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.36612
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.75259
• LogD (pH = 7.4): 1.9414614
• Log P: 1.9444966
• 摩尔折射率: 105.8928 cm^3
• 极化性: 39.024117 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.41
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 3