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

• ChemBase编号: 522940
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(ncc(C(=O)N(CCN2CCCCCC2)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)N(CCN1CCCCCC1)C
• InChI: InChI=1S/C18H29N5O2/c1-21(8-9-22-6-4-2-3-5-7-22)17(24)16-14-19-18(20-15-16)23-10-12-25-13-11-23/h14-15H,2-13H2,1H3
• InChIKey: CNXUXBDEHHWGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-methyl-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-methyl-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7908516
• LogD (pH = 7.4): -0.08343355
• Log P: 1.2296367
• 摩尔折射率: 99.8053 cm^3
• 极化性: 37.23167 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 1.5
• LOG S: -3.02
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5