2,4-dimethyl-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)pyrimidine-5-carboxamide

• ChemBase编号: 768965
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(C(=O)NCC2CN(Cc3[nH]nc(c3)C)CC2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCC1CCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C17H24N6O/c1-11-6-15(22-21-11)10-23-5-4-14(9-23)7-19-17(24)16-8-18-13(3)20-12(16)2/h6,8,14H,4-5,7,9-10H2,1-3H3,(H,19,24)(H,21,22)
• InChIKey: DXIFSEIWRCZOCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)pyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.56573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3237119
• LogD (pH = 7.4): -0.5842201
• Log P: -0.034427665
• 摩尔折射率: 94.2516 cm^3
• 极化性: 34.92624 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.91
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5