N,N,3,6-tetramethyl-2-[2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 817654
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(c(c(nc2c1cc(cc2)C)c1cnc(Cn2ncnc2)nc1)C)C(=O)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N(C)C)c(c(n2)c1cnc(nc1)Cn1cncn1)C
• InChI: InChI=1S/C21H21N7O/c1-13-5-6-17-16(7-13)19(21(29)27(3)4)14(2)20(26-17)15-8-23-18(24-9-15)10-28-12-22-11-25-28/h5-9,11-12H,10H2,1-4H3
• InChIKey: HASXOIUGRJMDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,3,6-tetramethyl-2-[2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N,3,6-tetramethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N,N,3,6-tetramethyl-2-[2-(1H-1,2,4-triazol-1-ylmethyl)-5-pyrimidinyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.272185
• LogD (pH = 7.4): 2.2725284
• Log P: 2.272533
• 摩尔折射率: 122.5628 cm^3
• 极化性: 43.443127 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: 0.69
• LOG S: -2.61
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4