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

• ChemBase编号: 480053
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)c1nn(cc1)CC)CC2)N(C)C
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-4-27-13-11-17(24-27)21(28)26-12-10-16-18(14-26)22-19(23-20(16)25(2)3)15-8-6-5-7-9-15/h5-9,11,13H,4,10,12,14H2,1-3H3
• InChIKey: HKUJHIKAGBKGAF-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-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(1-ethylpyrazole-3-carbonyl)-N,N-dimethyl-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-N,N-dimethyl-2-phenyl-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): 3.4377067
• LogD (pH = 7.4): 3.4716995
• Log P: 3.4721508
• 摩尔折射率: 132.4273 cm^3
• 极化性: 41.268353 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 0.81
• LOG S: -2.64
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4