2-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-6-methylphenol

• ChemBase编号: 548701
• 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)c1c(c(ccc1)C)O)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C18H22N4O2/c1-11-6-5-7-14(16(11)23)18(24)22-9-8-13-15(10-22)19-12(2)20-17(13)21(3)4/h5-7,23H,8-10H2,1-4H3
• InChIKey: DQDDCINKXBHLHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-6-methylphenol
• IUPAC传统名: 2-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-6-methylphenol
• 别名: 2-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-6-methylphenol

理论计算性质

JChem

• Acid pKa: 8.546914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2248888
• LogD (pH = 7.4): 3.386672
• Log P: 3.4195435
• 摩尔折射率: 95.3827 cm^3
• 极化性: 34.719143 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.22
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2