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

• ChemBase编号: 567926
• 分子式: C18H21N7OS
• 平均质量: 383.47064
• 单一同位素质量: 383.15282933
• SMILES: n1c(nc2c(c1NCc1cc3c(nsn3)cc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1ccc2c(c1)nsn2)N(C)C
• InChI: InChI=1S/C18H21N7OS/c1-11(26)25-7-6-13-16(10-25)20-18(24(2)3)21-17(13)19-9-12-4-5-14-15(8-12)23-27-22-14/h4-5,8H,6-7,9-10H2,1-3H3,(H,19,20,21)
• InChIKey: OZFQEKBMXMWCBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N~4~-(2,1,3-benzothiadiazol-5-ylmethyl)-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.604933
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4979029
• LogD (pH = 7.4): 2.0467978
• Log P: 2.0615547
• 摩尔折射率: 108.3005 cm^3
• 极化性: 40.089718 Å^3
• 极化表面积: 87.14 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: 1
• Log P: 1.19
• LOG S: -3.01
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4