4-methyl-2-(propan-2-yl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 473154
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(c(nc(nc1)C(C)C)C)C(=O)NCC1CN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)CNC(=O)c1cnc(nc1C)C(C)C)C
• InChI: InChI=1S/C17H28N4O/c1-11(2)16-18-9-15(13(5)20-16)17(22)19-8-14-6-7-21(10-14)12(3)4/h9,11-12,14H,6-8,10H2,1-5H3,(H,19,22)
• InChIKey: OPBIPKJGXJQJIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-[(1-isopropylpyrrolidin-3-yl)methyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-isopropyl-N-[(1-isopropylpyrrolidin-3-yl)methyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.569154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6934949
• LogD (pH = 7.4): -0.32747844
• Log P: 1.8021461
• 摩尔折射率: 89.8514 cm^3
• 极化性: 34.115623 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.94
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5