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

• ChemBase编号: 666452
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1c(c2c(nc1c1ccccc1)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)c1ccccc1)NC(=O)C
• InChI: InChI=1S/C21H27N5O2/c1-5-17(22-14(2)27)21(28)26-12-11-16-18(13-26)23-19(24-20(16)25(3)4)15-9-7-6-8-10-15/h6-10,17H,5,11-13H2,1-4H3,(H,22,27)/t17-/m1/s1
• InChIKey: IMQKKSAMCBMLDM-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.657047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6139224
• LogD (pH = 7.4): 2.648001
• Log P: 2.6484556
• 摩尔折射率: 120.2982 cm^3
• 极化性: 41.887657 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.71
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5