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

• ChemBase编号: 647691
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)N[C@@H](C(=O)N)C
• Canonical SMILES: C[C@H](C(=O)N)Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C17H20N6O2/c1-10(15(18)25)20-17-13-5-7-23(11(2)24)9-14(13)21-16(22-17)12-4-3-6-19-8-12/h3-4,6,8,10H,5,7,9H2,1-2H3,(H2,18,25)(H,20,21,22)/t10-/m1/s1
• InChIKey: ATSMTEMHQSMOTL-SNVBAGLBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.818544
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.01915685
• LogD (pH = 7.4): 0.039831433
• Log P: 0.040101092
• 摩尔折射率: 104.4858 cm^3
• 极化性: 35.489494 Å^3
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.42
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 4