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

• ChemBase编号: 354258
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)c1nn(cc1)CC)CC2)N(C)C
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccn1
• InChI: InChI=1S/C20H23N7O/c1-4-27-12-9-16(24-27)20(28)26-11-8-14-17(13-26)22-18(23-19(14)25(2)3)15-7-5-6-10-21-15/h5-7,9-10,12H,4,8,11,13H2,1-3H3
• InChIKey: ANUINTVMPQPTRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6241014
• LogD (pH = 7.4): 2.6254792
• Log P: 2.6254966
• 摩尔折射率: 129.8984 cm^3
• 极化性: 40.38752 Å^3
• 极化表面积: 80.04 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: 0
• Log P: -0.27
• LOG S: -3.03
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4