N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 635941
• 分子式: C15H15N7OS
• 平均质量: 341.3909
• 单一同位素质量: 341.10587914
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cnc(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccc1)NCCSc1nnnn1C
• InChI: InChI=1S/C15H15N7OS/c1-22-15(19-20-21-22)24-8-7-16-14(23)12-9-17-13(18-10-12)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,16,23)
• InChIKey: MOCWUIRJHIHWCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.155707
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6343358
• LogD (pH = 7.4): 1.6343379
• Log P: 1.6343386
• 摩尔折射率: 116.1095 cm^3
• 极化性: 34.85409 Å^3
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.15
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 6