N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 852758
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(C(=O)NCCN2C(CO)CCCC2)cnc(nc1)C(C)C
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cnc(nc1)C(C)C
• InChI: InChI=1S/C16H26N4O2/c1-12(2)15-18-9-13(10-19-15)16(22)17-6-8-20-7-4-3-5-14(20)11-21/h9-10,12,14,21H,3-8,11H2,1-2H3,(H,17,22)
• InChIKey: DRVVXGAAUQSXJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-isopropylpyrimidine-5-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-isopropylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.161682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4261003
• LogD (pH = 7.4): 0.3257084
• Log P: 0.91855925
• 摩尔折射率: 86.6468 cm^3
• 极化性: 32.984035 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.92
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6