2-methyl-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 507910
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c(sc2c1ccc(C(=O)NCCc1cc(N3CCCC3)ncn1)c2)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)C(=O)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C19H21N5OS/c1-13-23-16-5-4-14(10-17(16)26-13)19(25)20-7-6-15-11-18(22-12-21-15)24-8-2-3-9-24/h4-5,10-12H,2-3,6-9H2,1H3,(H,20,25)
• InChIKey: AGXPJQQLEAYCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1,3-benzothiazole-6-carboxamide
• 别名: 2-methyl-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.672451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4730918
• LogD (pH = 7.4): 2.5377095
• Log P: 2.538599
• 摩尔折射率: 103.2817 cm^3
• 极化性: 39.47588 Å^3
• 极化表面积: 71.01 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: 1.51
• LOG S: -3.17
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5