2-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase编号: 368688
• 分子式: C18H21N7OS
• 平均质量: 383.47064
• 单一同位素质量: 383.15282933
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1c(c(NCc2ncccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)NCCSc1nnnn1C
• InChI: InChI=1S/C18H21N7OS/c1-13-15(17(26)20-10-11-27-18-22-23-24-25(18)2)7-5-8-16(13)21-12-14-6-3-4-9-19-14/h3-9,21H,10-12H2,1-2H3,(H,20,26)
• InChIKey: PIXHJHCPVKIEMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC传统名: 2-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-[(pyridin-2-ylmethyl)amino]benzamide
• 别名: 2-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-3-[(pyridin-2-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.434988
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8401744
• LogD (pH = 7.4): 1.8557996
• Log P: 1.8560028
• 摩尔折射率: 121.2026 cm^3
• 极化性: 39.800106 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.63
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 8