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

• ChemBase编号: 501810
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)N[C@@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@H](C(=O)N)Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)C
• InChI: InChI=1S/C20H26N6O2/c1-12(2)10-16(18(21)28)23-20-15-6-9-26(13(3)27)11-17(15)24-19(25-20)14-4-7-22-8-5-14/h4-5,7-8,12,16H,6,9-11H2,1-3H3,(H2,21,28)(H,23,24,25)/t16-/m1/s1
• InChIKey: SPTBZTAAVZMVHP-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[7-acetyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-4-methylpentanamide
• IUPAC传统名: (2R)-2-{[7-acetyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-4-methylpentanamide
• 别名: N~2~-(7-acetyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-D-leucinamide

理论计算性质

JChem

• Acid pKa: 14.788444
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2359612
• LogD (pH = 7.4): 1.2611501
• Log P: 1.2614801
• 摩尔折射率: 118.1594 cm^3
• 极化性: 41.000748 Å^3
• 极化表面积: 114.1 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: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.47
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 6