methyl (2S)-2-{[7-acetyl-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-4-methylpentanoate

• ChemBase编号: 865273
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1)CC(C)C
• InChI: InChI=1S/C21H27N5O3/c1-13(2)11-17(21(28)29-4)23-19-15-8-10-26(14(3)27)12-18(15)24-20(25-19)16-7-5-6-9-22-16/h5-7,9,13,17H,8,10-12H2,1-4H3,(H,23,24,25)/t17-/m0/s1
• InChIKey: VKPRNQTYGACQEQ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[7-acetyl-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-4-methylpentanoate
• IUPAC传统名: methyl (2S)-2-{[7-acetyl-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-4-methylpentanoate
• 别名: methyl N-(7-acetyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-L-leucinate

理论计算性质

JChem

• Acid pKa: 19.121082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5263474
• LogD (pH = 7.4): 2.5263894
• Log P: 2.5263898
• 摩尔折射率: 120.7343 cm^3
• 极化性: 42.40486 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.32
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 7