N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 387282
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(c(n(nc1C)CCC)C)CNc1nc(nc2c1CCNC2)c1ccccc1
• Canonical SMILES: CCCn1nc(c(c1C)CNc1nc(nc2c1CCNC2)c1ccccc1)C
• InChI: InChI=1S/C22H28N6/c1-4-12-28-16(3)19(15(2)27-28)13-24-22-18-10-11-23-14-20(18)25-21(26-22)17-8-6-5-7-9-17/h5-9,23H,4,10-14H2,1-3H3,(H,24,25,26)
• InChIKey: SFZCPQHLYZHFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.816006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0072896
• LogD (pH = 7.4): 2.764668
• Log P: 3.5648868
• 摩尔折射率: 137.2059 cm^3
• 极化性: 43.412735 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.94
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6