5-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 827959
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c12c(nsn1)ccc(c2)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)nsn2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C18H22N6OS/c1-24(11-13-4-5-16-17(7-13)23-26-22-16)12-14-8-19-18(20-9-14)21-10-15-3-2-6-25-15/h4-5,7-9,15H,2-3,6,10-12H2,1H3,(H,19,20,21)
• InChIKey: SCJNNDGFIYGUOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629158
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.35420486
• LogD (pH = 7.4): 2.0244231
• Log P: 2.4293876
• 摩尔折射率: 104.7545 cm^3
• 极化性: 39.952206 Å^3
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.28
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 7