2-(4-hydroxyphenyl)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 864832
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)Cc1ccc(cc1)O)CC2)N1CCCC1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C
• InChI: InChI=1S/C20H24N4O2/c1-14-21-18-13-24(19(26)12-15-4-6-16(25)7-5-15)11-8-17(18)20(22-14)23-9-2-3-10-23/h4-7,25H,2-3,8-13H2,1H3
• InChIKey: WLHQMJMZYATGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-(4-hydroxyphenyl)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 4-[2-(2-methyl-4-pyrrolidin-1-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-2-oxoethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.497361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.545416
• LogD (pH = 7.4): 2.7151306
• Log P: 2.721298
• 摩尔折射率: 101.9339 cm^3
• 极化性: 37.95853 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.34
• LOG S: -2.33
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3