N-[(2R)-1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]acetamide

• ChemBase编号: 541849
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)[C@H](NC(=O)C)CC)CC2)N(C)C
• Canonical SMILES: CC[C@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)NC(=O)C
• InChI: InChI=1S/C20H26N6O2/c1-5-16(22-13(2)27)20(28)26-10-8-15-17(12-26)23-18(24-19(15)25(3)4)14-7-6-9-21-11-14/h6-7,9,11,16H,5,8,10,12H2,1-4H3,(H,22,27)/t16-/m1/s1
• InChIKey: ZKQQMXBWEVCEPS-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2R)-1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]acetamide
• 别名: N-((1R)-1-{[4-(dimethylamino)-2-pyridin-3-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}propyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.511115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3925774
• LogD (pH = 7.4): 1.4144003
• Log P: 1.4146885
• 摩尔折射率: 118.1413 cm^3
• 极化性: 41.002377 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.79
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5