N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 791686
• 分子式: C18H14N6OS
• 平均质量: 362.40836
• 单一同位素质量: 362.0949801
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccnc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H14N6OS/c1-24(11-12-4-5-15-16(7-12)23-26-22-15)18(25)14-9-20-17(21-10-14)13-3-2-6-19-8-13/h2-10H,11H2,1H3
• InChIKey: JAQYGEMWQKDUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2627466
• LogD (pH = 7.4): 2.2709558
• Log P: 2.2710617
• 摩尔折射率: 109.9433 cm^3
• 极化性: 38.494274 Å^3
• 极化表面积: 84.76 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: 6
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.7
• 极化表面积: 84.76 Å^2
• 可自由旋转的化学键: 4