4-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyrimidin-2-amine

• ChemBase编号: 650172
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(nc(ccn1)C)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: Cc1ccnc(n1)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C17H28N4O/c1-15-6-9-18-16(20-15)19-14-17(7-4-2-3-5-8-17)21-10-12-22-13-11-21/h6,9H,2-5,7-8,10-14H2,1H3,(H,18,19,20)
• InChIKey: BNZDQDSRYMRDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyrimidin-2-amine
• 别名: 4-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.156986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10055159
• LogD (pH = 7.4): 1.8125484
• Log P: 2.3004217
• 摩尔折射率: 90.052 cm^3
• 极化性: 34.301044 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 2.7
• LOG S: -2.72
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4