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

• ChemBase编号: 729520
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c1(c2n(ccn2)CCc2[nH]c(=O)cc(n2)C)c(sc2c1cccc2)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCn1ccnc1c1c(C)sc2c1cccc2
• InChI: InChI=1S/C19H18N4OS/c1-12-11-17(24)22-16(21-12)7-9-23-10-8-20-19(23)18-13(2)25-15-6-4-3-5-14(15)18/h3-6,8,10-11H,7,9H2,1-2H3,(H,21,22,24)
• InChIKey: RPUCIDCTVOOZJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.244464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.790162
• LogD (pH = 7.4): 3.2383986
• Log P: 3.2564383
• 摩尔折射率: 110.7166 cm^3
• 极化性: 39.122562 Å^3
• 极化表面积: 59.28 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: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.2
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4