N-methyl-N-(1-methylpyrrolidin-3-yl)-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 861607
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: C(=O)(c1c(ncnc1)CCC)N(C1CN(CC1)C)C
• Canonical SMILES: CCCc1ncncc1C(=O)N(C1CCN(C1)C)C
• InChI: InChI=1S/C14H22N4O/c1-4-5-13-12(8-15-10-16-13)14(19)18(3)11-6-7-17(2)9-11/h8,10-11H,4-7,9H2,1-3H3
• InChIKey: TXWUEFKGLDLWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpyrrolidin-3-yl)-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-(1-methylpyrrolidin-3-yl)-4-propylpyrimidine-5-carboxamide
• 别名: N-methyl-N-(1-methylpyrrolidin-3-yl)-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8503993
• LogD (pH = 7.4): -0.089403935
• Log P: 0.59104896
• 摩尔折射率: 75.9992 cm^3
• 极化性: 28.671135 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -2.55
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4