ethyl 4-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 789911
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCc2c(C1)ncnc2N(C)C)C
• InChI: InChI=1S/C19H25N5O3/c1-6-27-19(26)16-11(2)15(12(3)22-16)18(25)24-8-7-13-14(9-24)20-10-21-17(13)23(4)5/h10,22H,6-9H2,1-5H3
• InChIKey: ZVVFXFGZCIEYLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 4-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• 别名: ethyl 4-{[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.168675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9483721
• LogD (pH = 7.4): 1.9688818
• Log P: 1.9692156
• 摩尔折射率: 105.3373 cm^3
• 极化性: 38.13086 Å^3
• 极化表面积: 91.42 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: 1.39
• LOG S: -3.1
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5