N-[1-(cyclohex-1-en-1-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 427882
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(NC(C3=CCCCC3)C)ncn2)CC1
• Canonical SMILES: CC(C1=CCCCC1)Nc1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H25N5O/c1-15(16-6-3-2-4-7-16)25-20-18-9-11-26(13-19(18)23-14-24-20)21(27)17-8-5-10-22-12-17/h5-6,8,10,12,14-15H,2-4,7,9,11,13H2,1H3,(H,23,24,25)
• InChIKey: LSDKSCZOAGGVIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.800247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2204537
• LogD (pH = 7.4): 2.2460241
• Log P: 2.2463572
• 摩尔折射率: 108.2813 cm^3
• 极化性: 39.756065 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: 2.2
• LOG S: -3.73
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4