methyl (3S)-3-amino-4-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutanoate

• ChemBase编号: 424895
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)[C@H](CC(=O)OC)N)CC2)N(C)C
• Canonical SMILES: COC(=O)C[C@@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)N
• InChI: InChI=1S/C20H25N5O3/c1-24(2)19-14-9-10-25(20(27)15(21)11-17(26)28-3)12-16(14)22-18(23-19)13-7-5-4-6-8-13/h4-8,15H,9-12,21H2,1-3H3/t15-/m0/s1
• InChIKey: CSRAVBGIQLKDSW-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-3-amino-4-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutanoate
• IUPAC传统名: methyl (3S)-3-amino-4-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutanoate
• 别名: methyl (3S)-3-amino-4-[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 19.046093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.28889546
• LogD (pH = 7.4): 1.3720331
• Log P: 1.7289594
• 摩尔折射率: 117.1349 cm^3
• 极化性: 41.13524 Å^3
• 极化表面积: 101.65 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: 2.25
• LOG S: -3.92
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6