7,8-dimethyl-4-(pyrrolidine-1-carbonyl)-2-[2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinoline

• ChemBase编号: 835342
• 分子式: C23H23N7O
• 平均质量: 413.47502
• 单一同位素质量: 413.19640839
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c1)c1cnc(Cn3ncnc3)nc1)c(c(cc2)C)C
• Canonical SMILES: O=C(c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)Cn1cncn1)N1CCCC1
• InChI: InChI=1S/C23H23N7O/c1-15-5-6-18-19(23(31)29-7-3-4-8-29)9-20(28-22(18)16(15)2)17-10-25-21(26-11-17)12-30-14-24-13-27-30/h5-6,9-11,13-14H,3-4,7-8,12H2,1-2H3
• InChIKey: RWOMULDOACBGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-4-(pyrrolidine-1-carbonyl)-2-[2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinoline
• IUPAC传统名: 7,8-dimethyl-4-(pyrrolidine-1-carbonyl)-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinoline
• 别名: 7,8-dimethyl-4-(pyrrolidin-1-ylcarbonyl)-2-[2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.647302
• LogD (pH = 7.4): 2.6476026
• Log P: 2.6476064
• 摩尔折射率: 130.1038 cm^3
• 极化性: 46.399094 Å^3
• 极化表面积: 89.69 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: 6
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.56
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4