7-[3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 572105
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CCc1nc3c([nH]1)cc(c(c3)C)C)CC2
• Canonical SMILES: Cc1nc2CN(CCc2c(=O)[nH]1)C(=O)CCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H23N5O2/c1-11-8-15-16(9-12(11)2)24-18(23-15)4-5-19(26)25-7-6-14-17(10-25)21-13(3)22-20(14)27/h8-9H,4-7,10H2,1-3H3,(H,23,24)(H,21,22,27)
• InChIKey: CIRWEZYSWHLCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.2220745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37951773
• LogD (pH = 7.4): 0.9386868
• Log P: 0.96135724
• 摩尔折射率: 103.0772 cm^3
• 极化性: 39.86875 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 2.21
• LOG S: -3.75
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3