N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 627874
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1c(nccc1C(=O)NCCC1CN(CCC1)C)C(C)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C16H26N4O/c1-12(2)15-17-9-7-14(19-15)16(21)18-8-6-13-5-4-10-20(3)11-13/h7,9,12-13H,4-6,8,10-11H2,1-3H3,(H,18,21)
• InChIKey: ZKWUAKSHBISGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-isopropyl-N-[2-(1-methylpiperidin-3-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 2-isopropyl-N-[2-(1-methylpiperidin-3-yl)ethyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.993652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4312247
• LogD (pH = 7.4): 0.018384513
• Log P: 2.0234137
• 摩尔折射率: 85.0213 cm^3
• 极化性: 32.35582 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: 1.83
• LOG S: -2.88
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5