2-amino-N-(isoquinolin-5-ylmethyl)-N,4-dimethyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 422119
• 分子式: C20H18N4OS
• 平均质量: 362.44812
• 单一同位素质量: 362.12013222
• SMILES: n1c(sc2c1c(cc(C(=O)N(Cc1c3c(cncc3)ccc1)C)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H18N4OS/c1-12-8-15(9-17-18(12)23-20(21)26-17)19(25)24(2)11-14-5-3-4-13-10-22-7-6-16(13)14/h3-10H,11H2,1-2H3,(H2,21,23)
• InChIKey: BRRRWSUYETVOKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(isoquinolin-5-ylmethyl)-N,4-dimethyl-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-amino-N-(isoquinolin-5-ylmethyl)-N,4-dimethyl-1,3-benzothiazole-6-carboxamide
• 别名: 2-amino-N-(5-isoquinolinylmethyl)-N,4-dimethyl-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.790674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1351287
• LogD (pH = 7.4): 3.274452
• Log P: 3.276487
• 摩尔折射率: 104.1213 cm^3
• 极化性: 41.249657 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.73
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3