1-(4-{[2-(1,3-benzothiazol-2-yl)ethyl]amino}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 672994
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c12c(nc(nc1NCCc1nc3c(s1)cccc3)C)CN(C(=O)C)CC2
• Canonical SMILES: Cc1nc(NCCc2nc3c(s2)cccc3)c2c(n1)CN(CC2)C(=O)C
• InChI: InChI=1S/C19H21N5OS/c1-12-21-16-11-24(13(2)25)10-8-14(16)19(22-12)20-9-7-18-23-15-5-3-4-6-17(15)26-18/h3-6H,7-11H2,1-2H3,(H,20,21,22)
• InChIKey: KCOSLCXEOUUHSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(1,3-benzothiazol-2-yl)ethyl]amino}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(1,3-benzothiazol-2-yl)ethyl]amino}-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.482374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1330476
• LogD (pH = 7.4): 2.3463364
• Log P: 2.3498619
• 摩尔折射率: 103.165 cm^3
• 极化性: 39.60832 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.94
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4