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

• ChemBase编号: 761463
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(nccc1c1ncccc1)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: C1CCCC(CC1)(CNc1nccc(n1)c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C21H29N5O/c1-2-5-10-21(9-4-1,26-13-15-27-16-14-26)17-24-20-23-12-8-19(25-20)18-7-3-6-11-22-18/h3,6-8,11-12H,1-2,4-5,9-10,13-17H2,(H,23,24,25)
• InChIKey: MIBTWTMCWFTHIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.772907
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0446163
• LogD (pH = 7.4): 2.7869294
• Log P: 3.370305
• 摩尔折射率: 107.6958 cm^3
• 极化性: 42.613304 Å^3
• 极化表面积: 63.17 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: 1
• Log P: 2.65
• LOG S: -3.08
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5