7-(cyclohex-3-ene-1-carbonyl)-N,N-dimethyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 383217
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)C1CC=CCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)C1CCC=CC1
• InChI: InChI=1S/C21H25N5O/c1-25(2)20-17-10-12-26(21(27)15-7-4-3-5-8-15)14-18(17)23-19(24-20)16-9-6-11-22-13-16/h3-4,6,9,11,13,15H,5,7-8,10,12,14H2,1-2H3
• InChIKey: BARXTVSWISKXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohex-3-ene-1-carbonyl)-N,N-dimethyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(cyclohex-3-ene-1-carbonyl)-N,N-dimethyl-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclohex-3-en-1-ylcarbonyl)-N,N-dimethyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.084502
• LogD (pH = 7.4): 3.1063213
• Log P: 3.1066062
• 摩尔折射率: 118.6387 cm^3
• 极化性: 40.65901 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3