6-methyl-N4-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 840847
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1c(nc(cc1NCC1(N2CCOCC2)CCCCC1)C)N
• Canonical SMILES: Cc1cc(NCC2(CCCCC2)N2CCOCC2)nc(n1)N
• InChI: InChI=1S/C16H27N5O/c1-13-11-14(20-15(17)19-13)18-12-16(5-3-2-4-6-16)21-7-9-22-10-8-21/h11H,2-10,12H2,1H3,(H3,17,18,19,20)
• InChIKey: BYOGGLFPGKEMFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-[(1-morpholin-4-ylcyclohexyl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.046427
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3110368
• LogD (pH = 7.4): 0.4293943
• Log P: 1.6213846
• 摩尔折射率: 90.4649 cm^3
• 极化性: 33.59873 Å^3
• 极化表面积: 76.3 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: 2
• Log P: 2.4
• LOG S: -1.4
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4