2-(pyridin-3-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 435880
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: n1c(sc2c1CCCC2)C(NC(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C19H19N5OS/c1-12(19-24-15-6-2-3-7-16(15)26-19)23-18(25)14-10-21-17(22-11-14)13-5-4-8-20-9-13/h4-5,8-12H,2-3,6-7H2,1H3,(H,23,25)
• InChIKey: NMEUWJSAHCHFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-3-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(3-pyridinyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.946803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6426818
• LogD (pH = 7.4): 2.6512475
• Log P: 2.651359
• 摩尔折射率: 110.59 cm^3
• 极化性: 38.29279 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.38
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4