6-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 438414
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12c(nsn1)ccc(c2)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H19N5OS/c1-11-18-15(9-17(23)19-11)13-4-6-22(7-5-13)10-12-2-3-14-16(8-12)21-24-20-14/h2-3,8-9,13H,4-7,10H2,1H3,(H,18,19,23)
• InChIKey: UHPIVTKRZUSJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693771
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1260593
• LogD (pH = 7.4): 2.857244
• Log P: 3.3844805
• 摩尔折射率: 95.0539 cm^3
• 极化性: 36.732685 Å^3
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.14
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 3