7-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 328446
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cc3ncn(c3cc1)CCO)CC2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H19N5O3/c1-11-20-15-9-22(5-4-13(15)17(25)21-11)18(26)12-2-3-16-14(8-12)19-10-23(16)6-7-24/h2-3,8,10,24H,4-7,9H2,1H3,(H,20,21,25)
• InChIKey: HHXLHEXMTDBADJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[1-(2-hydroxyethyl)-1,3-benzodiazole-5-carbonyl]-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[1-(2-hydroxyethyl)-1H-benzimidazol-5-yl]carbonyl}-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88636565
• LogD (pH = 7.4): -0.8288882
• Log P: -0.822256
• 摩尔折射率: 96.106 cm^3
• 极化性: 36.68844 Å^3
• 极化表面积: 99.82 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: 5
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.41
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3