N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}piperidine-1-sulfonamide

• ChemBase编号: 612060
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: S(=O)(=O)(NC(c1c(nc(nc1)c1ccncc1)C)C)N1CCCCC1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NS(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C17H23N5O2S/c1-13-16(12-19-17(20-13)15-6-8-18-9-7-15)14(2)21-25(23,24)22-10-4-3-5-11-22/h6-9,12,14,21H,3-5,10-11H2,1-2H3
• InChIKey: ZRWPQZKHCVVTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}piperidine-1-sulfonamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}piperidine-1-sulfonamide
• 别名: N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 10.53889
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1642675
• LogD (pH = 7.4): 1.1666733
• Log P: 1.1669959
• 摩尔折射率: 107.2151 cm^3
• 极化性: 38.68101 Å^3
• 极化表面积: 88.08 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: 7
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.6
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 3