6-methyl-2-{2-[2-(quinolin-4-yl)-1H-imidazol-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 608645
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(n(ccn1)CCc1[nH]c(=O)cc(n1)C)c1c2c(ncc1)cccc2
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCn1ccnc1c1ccnc2c1cccc2
• InChI: InChI=1S/C19H17N5O/c1-13-12-18(25)23-17(22-13)7-10-24-11-9-21-19(24)15-6-8-20-16-5-3-2-4-14(15)16/h2-6,8-9,11-12H,7,10H2,1H3,(H,22,23,25)
• InChIKey: GRVBSOMJVMXANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{2-[2-(quinolin-4-yl)-1H-imidazol-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-{2-[2-(quinolin-4-yl)imidazol-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 6-methyl-2-[2-(2-quinolin-4-yl-1H-imidazol-1-yl)ethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.244514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3682022
• LogD (pH = 7.4): 1.871047
• Log P: 1.8922073
• 摩尔折射率: 106.2415 cm^3
• 极化性: 37.82266 Å^3
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.91
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4