N-methyl-N-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}thian-4-amine

• ChemBase编号: 457446
• 分子式: C14H19N5S
• 平均质量: 289.39916
• 单一同位素质量: 289.13611663
• SMILES: c1(nn[nH]n1)c1ccc(CN(C2CCSCC2)C)cc1
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C14H19N5S/c1-19(13-6-8-20-9-7-13)10-11-2-4-12(5-3-11)14-15-17-18-16-14/h2-5,13H,6-10H2,1H3,(H,15,16,17,18)
• InChIKey: LBPGSEKQMAABFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}thian-4-amine
• IUPAC传统名: N-methyl-N-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}thian-4-amine
• 别名: N-methyl-N-[4-(2H-tetrazol-5-yl)benzyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 极化性: 32.40512 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.4241276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6107643
• LogD (pH = 7.4): 0.7492801
• Log P: 0.9619948
• 摩尔折射率: 96.416 cm^3

Provided by Chembridge

• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.44