N-cyclopropyl-2-(dimethylamino)-N-(1H-indol-5-ylmethyl)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 535719
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H23N5O/c1-13-17(11-22-20(23-13)24(2)3)19(26)25(16-5-6-16)12-14-4-7-18-15(10-14)8-9-21-18/h4,7-11,16,21H,5-6,12H2,1-3H3
• InChIKey: FLFGAWGSKDRRGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(dimethylamino)-N-(1H-indol-5-ylmethyl)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2-(dimethylamino)-N-(1H-indol-5-ylmethyl)-4-methylpyrimidine-5-carboxamide
• 别名: N-cyclopropyl-2-(dimethylamino)-N-(1H-indol-5-ylmethyl)-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 16.408274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5537636
• LogD (pH = 7.4): 2.5547154
• Log P: 2.5547276
• 摩尔折射率: 103.4705 cm^3
• 极化性: 39.3932 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.75
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5