N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 631272
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCCc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(c1cc(=O)n(c(=O)n1C)C)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H18N4O3S/c1-20-12(10-15(22)21(2)17(20)24)16(23)18-9-5-8-14-19-11-6-3-4-7-13(11)25-14/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,23)
• InChIKey: FLCYHGPWWPAVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.911274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0998548
• LogD (pH = 7.4): 1.0999593
• Log P: 1.0999606
• 摩尔折射率: 94.2516 cm^3
• 极化性: 36.721397 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.46
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 5