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

• ChemBase编号: 526988
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(C(=O)NCC2(N3CCOCC3)CCCCC2)cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C17H27N5O2/c1-18-16-19-11-14(12-20-16)15(23)21-13-17(5-3-2-4-6-17)22-7-9-24-10-8-22/h11-12H,2-10,13H2,1H3,(H,21,23)(H,18,19,20)
• InChIKey: XLGCDVJOUPSSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(methylamino)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(methylamino)-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.70634
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.80459136
• LogD (pH = 7.4): 0.623132
• Log P: 0.7987993
• 摩尔折射率: 94.8346 cm^3
• 极化性: 35.395885 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 0.12
• LOG S: -3.04
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5