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

• ChemBase编号: 787556
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(c(cnc1N)C)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: Nc1ncc(c(n1)NCC1(CCCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C17H29N5O/c1-14-12-19-16(18)21-15(14)20-13-17(6-4-2-3-5-7-17)22-8-10-23-11-9-22/h12H,2-11,13H2,1H3,(H3,18,19,20,21)
• InChIKey: QRYHDGFUPCILHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N4-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-methyl-N4-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyrimidine-2,4-diamine
• 别名: 5-methyl-N~4~-[(1-morpholin-4-ylcycloheptyl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.645906
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.72567666
• LogD (pH = 7.4): 1.7931892
• Log P: 2.4480045
• 摩尔折射率: 95.5156 cm^3
• 极化性: 35.4397 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: 2.96
• LOG S: -1.92
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4