2-ethyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 431410
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(=O)NCC2(N3CCOCC3)CCCCCC2)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c1-2-17-20-13-16(14-21-17)18(24)22-15-19(7-5-3-4-6-8-19)23-9-11-25-12-10-23/h13-14H,2-12,15H2,1H3,(H,22,24)
• InChIKey: CJINBXGEOUSDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{[1-(4-morpholinyl)cycloheptyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.177543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06160638
• LogD (pH = 7.4): 1.6001227
• Log P: 1.8471254
• 摩尔折射率: 98.5471 cm^3
• 极化性: 37.847164 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 1.48
• LOG S: -2.99
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5