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

• ChemBase编号: 537030
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)N[C@@H](C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](C1CC1)Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1
• InChI: InChI=1S/C20H23N5O3/c1-12(26)25-10-7-15-16(11-25)22-18(14-5-8-21-9-6-14)24-19(15)23-17(13-3-4-13)20(27)28-2/h5-6,8-9,13,17H,3-4,7,10-11H2,1-2H3,(H,22,23,24)/t17-/m0/s1
• InChIKey: CNSVQDCASZOVJN-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.200825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3194188
• LogD (pH = 7.4): 1.3215458
• Log P: 1.3215731
• 摩尔折射率: 114.6261 cm^3
• 极化性: 39.837086 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.46
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 6