2-(ethylamino)-N-[2-(1-methylpiperidin-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 393117
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(C(=O)NCCC2CN(CCC2)C)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCC1CCCN(C1)C
• InChI: InChI=1S/C15H25N5O/c1-3-16-15-18-9-13(10-19-15)14(21)17-7-6-12-5-4-8-20(2)11-12/h9-10,12H,3-8,11H2,1-2H3,(H,17,21)(H,16,18,19)
• InChIKey: HNRWKWYQVXALPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2-(1-methylpiperidin-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[2-(1-methylpiperidin-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[2-(1-methylpiperidin-3-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.719728
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7942722
• LogD (pH = 7.4): -1.4368652
• Log P: 0.5643995
• 摩尔折射率: 86.4559 cm^3
• 极化性: 31.73284 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.85
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6