2-(dimethylamino)-4-methyl-N-[2-(1H-pyrrol-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 737885
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(nc(c(C(=O)NCCn2cccc2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCn1cccc1
• InChI: InChI=1S/C14H19N5O/c1-11-12(10-16-14(17-11)18(2)3)13(20)15-6-9-19-7-4-5-8-19/h4-5,7-8,10H,6,9H2,1-3H3,(H,15,20)
• InChIKey: KXYHFLIOKMQIQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-[2-(1H-pyrrol-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-[2-(pyrrol-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[2-(1H-pyrrol-1-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.082386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1465389
• LogD (pH = 7.4): 1.1475203
• Log P: 1.1475329
• 摩尔折射率: 79.408 cm^3
• 极化性: 28.956577 Å^3
• 极化表面积: 63.05 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: 1.86
• LOG S: -2.78
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5