6-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 490263
• 分子式: C18H19N5O3S
• 平均质量: 385.44016
• 单一同位素质量: 385.12086049
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(c2nsc3c2cccc3)CC1
• Canonical SMILES: O=c1cc(C(=O)N2CCN(CC2)c2nsc3c2cccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C18H19N5O3S/c1-20-13(11-15(24)21(2)18(20)26)17(25)23-9-7-22(8-10-23)16-12-5-3-4-6-14(12)27-19-16/h3-6,11H,7-10H2,1-2H3
• InChIKey: XWIFMAZZKYONPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2573556
• LogD (pH = 7.4): 1.2579827
• Log P: 1.2579907
• 摩尔折射率: 103.721 cm^3
• 极化性: 38.980625 Å^3
• 极化表面积: 77.06 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: 0
• Log P: 1.0
• LOG S: -2.86
• 极化表面积: 80.44 Å^2
• 可自由旋转的化学键: 2