N-[2-(cyclohex-1-en-1-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 750761
• 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(ncn2)NCCC2=CCCCC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCC1=CCCCC1)c1cccnc1
• InChI: InChI=1S/C21H25N5O/c27-21(17-7-4-10-22-13-17)26-12-9-18-19(14-26)24-15-25-20(18)23-11-8-16-5-2-1-3-6-16/h4-5,7,10,13,15H,1-3,6,8-9,11-12,14H2,(H,23,24,25)
• InChIKey: KBKAZOJCEHEMJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(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-[2-(cyclohex-1-en-1-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(2-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: 19.291897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0897913
• LogD (pH = 7.4): 2.1180737
• Log P: 2.1184433
• 摩尔折射率: 108.6175 cm^3
• 极化性: 39.756237 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.84
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5