N-cyclopropyl-2-(dimethylamino)-4-methyl-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 409380
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N(C1CC1)Cc1cscc1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C16H20N4OS/c1-11-14(8-17-16(18-11)19(2)3)15(21)20(13-4-5-13)9-12-6-7-22-10-12/h6-8,10,13H,4-5,9H2,1-3H3
• InChIKey: JWNZYFGZXWZGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(dimethylamino)-4-methyl-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2-(dimethylamino)-4-methyl-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-2-(dimethylamino)-4-methyl-N-(3-thienylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2354438
• LogD (pH = 7.4): 2.2363954
• Log P: 2.2364075
• 摩尔折射率: 89.4898 cm^3
• 极化性: 32.86246 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.11
• LOG S: -3.31
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5