5-{2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 635031
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H20N4O2S/c1-11-13(18(25)21-12(2)20-11)10-17(24)23-9-5-7-15(23)19-22-14-6-3-4-8-16(14)26-19/h3-4,6,8,15H,5,7,9-10H2,1-2H3,(H,20,21,25)
• InChIKey: FZIILRLAODSJTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4087694
• LogD (pH = 7.4): 1.4030819
• Log P: 1.4088949
• 摩尔折射率: 99.7045 cm^3
• 极化性: 39.170467 Å^3
• 极化表面积: 74.66 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: 2.13
• LOG S: -3.71
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3