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

• ChemBase编号: 452984
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC1CN(c2nc3c(s2)cccc3)CCC1)C
• Canonical SMILES: O=C(c1cc(=O)n(c(=O)n1C)C)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H21N5O3S/c1-22-14(10-16(25)23(2)19(22)27)17(26)20-12-6-5-9-24(11-12)18-21-13-7-3-4-8-15(13)28-18/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H,20,26)
• InChIKey: UXODVEPTBGCEKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.85422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8357676
• LogD (pH = 7.4): 1.8362205
• Log P: 1.8362263
• 摩尔折射率: 106.0597 cm^3
• 极化性: 40.81286 Å^3
• 极化表面积: 85.85 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: 2.66
• LOG S: -5.54
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 3