2-methyl-5-{2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 583590
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)Cc2c(=O)[nH]c(nc2)C)CCC1
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H23N5O2/c1-12-5-3-7-16-18(12)24-19(23-16)14-6-4-8-25(11-14)17(26)9-15-10-21-13(2)22-20(15)27/h3,5,7,10,14H,4,6,8-9,11H2,1-2H3,(H,23,24)(H,21,22,27)
• InChIKey: FVEKYADQRIVPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-{2-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 2-methyl-5-{2-[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.234819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6577084
• LogD (pH = 7.4): 0.9871717
• Log P: 0.9995569
• 摩尔折射率: 101.6234 cm^3
• 极化性: 39.94909 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 1.61
• LOG S: -3.24
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3