2-(2-ethyl-1H-imidazol-1-yl)-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethan-1-one

• ChemBase编号: 848472
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)C(=O)Cn1c(ncc1)CC)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)Cn1ccnc1CC
• InChI: InChI=1S/C20H27N7O2/c1-3-16-22-7-11-26(16)13-17(28)27-10-6-15-14(12-27)18(24-20(21-2)23-15)19(29)25-8-4-5-9-25/h7,11H,3-6,8-10,12-13H2,1-2H3,(H,21,23,24)
• InChIKey: RHJCUQPMYHEDCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• 别名: 6-[(2-ethyl-1H-imidazol-1-yl)acetyl]-N-methyl-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.846166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.85014206
• LogD (pH = 7.4): -0.04293445
• Log P: 0.13232431
• 摩尔折射率: 110.8666 cm^3
• 极化性: 40.747375 Å^3
• 极化表面积: 96.25 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: -1.35
• LOG S: -2.25
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5