1-{4-[(cyclohex-1-en-1-ylmethyl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 548745
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(nc2c(c1NCC1=CCCCC1)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC1=CCCCC1)c1cccnc1
• InChI: InChI=1S/C21H25N5O/c1-15(27)26-11-9-18-19(14-26)24-20(17-8-5-10-22-13-17)25-21(18)23-12-16-6-3-2-4-7-16/h5-6,8,10,13H,2-4,7,9,11-12,14H2,1H3,(H,23,24,25)
• InChIKey: DYKREOOPYXNNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(cyclohex-1-en-1-ylmethyl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(cyclohex-1-en-1-ylmethyl)amino]-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N-(cyclohex-1-en-1-ylmethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.462938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.475893
• LogD (pH = 7.4): 2.4985082
• Log P: 2.4988036
• 摩尔折射率: 118.6031 cm^3
• 极化性: 40.65925 Å^3
• 极化表面积: 71.01 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: 2.39
• LOG S: -3.89
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4