5,7-dimethyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 746889
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C20H29N5O/c1-15-12-16(2)24-19-17(15)18(22-14-23-19)21-13-20(6-4-3-5-7-20)25-8-10-26-11-9-25/h12,14H,3-11,13H2,1-2H3,(H,21,22,23,24)
• InChIKey: JGINBWBIIVLROM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.901653
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5260483
• LogD (pH = 7.4): 2.2486424
• Log P: 2.7676053
• 摩尔折射率: 106.3538 cm^3
• 极化性: 40.168434 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.8
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4