N-[(3S)-1-[7-acetyl-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 626433
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N1C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)c1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C20H24N6O2/c1-13(27)22-15-6-9-26(11-15)20-16-7-10-25(14(2)28)12-18(16)23-19(24-20)17-5-3-4-8-21-17/h3-5,8,15H,6-7,9-12H2,1-2H3,(H,22,27)/t15-/m0/s1
• InChIKey: FMMMQODTEGNNJY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-[7-acetyl-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S)-1-[7-acetyl-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
• 别名: N-[(3S)-1-(7-acetyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.105549
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8536397
• LogD (pH = 7.4): 0.8548258
• Log P: 0.85484093
• 摩尔折射率: 115.9081 cm^3
• 极化性: 40.285137 Å^3
• 极化表面积: 91.32 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: -0.16
• LOG S: -3.15
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 3