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

• ChemBase编号: 510468
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(nc(nc1CN(C(=O)Cc1c(O)cccc1)CC2)C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)Cc1ccccc1O
• InChI: InChI=1S/C18H22N4O2/c1-12-19-15-11-22(9-8-14(15)18(20-12)21(2)3)17(24)10-13-6-4-5-7-16(13)23/h4-7,23H,8-11H2,1-3H3
• InChIKey: PPKPIGLZTNCKLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.151596
• LogD (pH = 7.4): 2.3375552
• Log P: 2.3462243
• 摩尔折射率: 94.3929 cm^3
• 极化性: 35.00539 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: 1.25
• LOG S: -2.07
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3