4-{4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 566490
• 分子式: C18H23N7S
• 平均质量: 369.48712
• 单一同位素质量: 369.17356477
• SMILES: n1c(N2CCC(N(Cc3cc4c(nsn4)cc3)C)CC2)cc(nc1N)C
• Canonical SMILES: CN(C1CCN(CC1)c1cc(C)nc(n1)N)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H23N7S/c1-12-9-17(21-18(19)20-12)25-7-5-14(6-8-25)24(2)11-13-3-4-15-16(10-13)23-26-22-15/h3-4,9-10,14H,5-8,11H2,1-2H3,(H2,19,20,21)
• InChIKey: GSNWLYOPKWTLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]piperidin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.543125
• LogD (pH = 7.4): 0.013214676
• Log P: 2.6283753
• 摩尔折射率: 107.2484 cm^3
• 极化性: 40.319305 Å^3
• 极化表面积: 84.06 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: 2.6
• LOG S: -3.11
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4