2-(dimethylamino)-N,4-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 399894
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(C(=O)N(CCCc2n(ccn2)C)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)N(C)C)CCCc1nccn1C
• InChI: InChI=1S/C16H24N6O/c1-12-13(11-18-16(19-12)20(2)3)15(23)22(5)9-6-7-14-17-8-10-21(14)4/h8,10-11H,6-7,9H2,1-5H3
• InChIKey: PWQQCXGLKMOAHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.46
• LOG S: -1.9
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 91.8057 cm^3
• 极化性: 33.513435 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.040087428
• LogD (pH = 7.4): 0.65588397
• Log P: 0.69444746