2-(dimethylamino)-N-[3-(1H-imidazol-1-yl)propyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 527738
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(nc(c(C(=O)NCCCn2cncc2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCCn1cncc1
• InChI: InChI=1S/C14H20N6O/c1-11-12(9-17-14(18-11)19(2)3)13(21)16-5-4-7-20-8-6-15-10-20/h6,8-10H,4-5,7H2,1-3H3,(H,16,21)
• InChIKey: RTTKXCAERCNTIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[3-(1H-imidazol-1-yl)propyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[3-(imidazol-1-yl)propyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[3-(1H-imidazol-1-yl)propyl]-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.10345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52469265
• LogD (pH = 7.4): -0.05953944
• Log P: 0.00913852
• 摩尔折射率: 82.4694 cm^3
• 极化性: 29.921707 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.0
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6