6-(aminomethyl)-2-(3-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 510463
• 分子式: C20H20N6OS
• 平均质量: 392.4774
• 单一同位素质量: 392.14193029
• SMILES: c1([nH]c(=O)cc(n1)CN)c1cc(CN(Cc2cc3c(nsn3)cc2)C)ccc1
• Canonical SMILES: NCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C20H20N6OS/c1-26(12-14-5-6-17-18(8-14)25-28-24-17)11-13-3-2-4-15(7-13)20-22-16(10-21)9-19(27)23-20/h2-9H,10-12,21H2,1H3,(H,22,23,27)
• InChIKey: UJKYMTLEXAMHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-(3-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(aminomethyl)-2-(3-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(aminomethyl)-2-(3-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.257894
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.271332
• LogD (pH = 7.4): 0.032675415
• Log P: 1.7595484
• 摩尔折射率: 112.6782 cm^3
• 极化性: 43.11607 Å^3
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.2
• LOG S: -3.08
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 6