2-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 547582
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(nc(nc2c1CCNC2)C)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: Cc1nc(NCC2(CCCCCC2)N2CCOCC2)c2c(n1)CNCC2
• InChI: InChI=1S/C20H33N5O/c1-16-23-18-14-21-9-6-17(18)19(24-16)22-15-20(7-4-2-3-5-8-20)25-10-12-26-13-11-25/h21H,2-15H2,1H3,(H,22,23,24)
• InChIKey: OFVJJGVUFSPWPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.42246
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4624221
• LogD (pH = 7.4): 0.9894471
• Log P: 2.0829067
• 摩尔折射率: 106.4878 cm^3
• 极化性: 40.54036 Å^3
• 极化表面积: 62.31 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: 2
• Log P: 1.86
• LOG S: -2.4
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 4