7-[3-amino-3-(3,4-dimethoxyphenyl)propanoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 597041
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CC(c1cc(c(cc1)OC)OC)N)CC2
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)N1CCc2c(C1)nc([nH]c2=O)C)N
• InChI: InChI=1S/C19H24N4O4/c1-11-21-15-10-23(7-6-13(15)19(25)22-11)18(24)9-14(20)12-4-5-16(26-2)17(8-12)27-3/h4-5,8,14H,6-7,9-10,20H2,1-3H3,(H,21,22,25)
• InChIKey: AKVOCICVDBDRPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.31409
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4703672
• LogD (pH = 7.4): -1.922272
• Log P: -1.0210594
• 摩尔折射率: 100.6043 cm^3
• 极化性: 38.622635 Å^3
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.54
• 极化表面积: 110.54 Å^2
• 可自由旋转的化学键: 5