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

• ChemBase编号: 458122
• 分子式: C19H15N5OS
• 平均质量: 361.4203
• 单一同位素质量: 361.09973113
• SMILES: c1(nc2c(s1)cccc2)CN(C(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccnc1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H15N5OS/c1-24(12-17-23-15-6-2-3-7-16(15)26-17)19(25)14-10-21-18(22-11-14)13-5-4-8-20-9-13/h2-11H,12H2,1H3
• InChIKey: PMFGJAPAEBWVRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3900914
• LogD (pH = 7.4): 2.3983505
• Log P: 2.398457
• 摩尔折射率: 109.8586 cm^3
• 极化性: 39.32909 Å^3
• 极化表面积: 71.87 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: 0
• Log P: 1.79
• LOG S: -3.36
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4