N-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidin-4-amine

• ChemBase编号: 591332
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: C1(N2CCOCC2)(CN(c2ncncc2)C)CCCCC1
• Canonical SMILES: CN(c1ccncn1)CC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C16H26N4O/c1-19(15-5-8-17-14-18-15)13-16(6-3-2-4-7-16)20-9-11-21-12-10-20/h5,8,14H,2-4,6-7,9-13H2,1H3
• InChIKey: OBPUEFYLUDWKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidin-4-amine
• 别名: N-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.02676447
• LogD (pH = 7.4): 1.7730974
• Log P: 2.2754202
• 摩尔折射率: 85.4618 cm^3
• 极化性: 32.532776 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -1.34
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4