N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)thian-4-amine

• ChemBase编号: 347203
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(c(CNC2CCSCC2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC1CCSCC1
• InChI: InChI=1S/C17H21N3OS/c1-13-4-5-16(12-19-13)21-17-14(3-2-8-18-17)11-20-15-6-9-22-10-7-15/h2-5,8,12,15,20H,6-7,9-11H2,1H3
• InChIKey: MSITXTGIQIVVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)thian-4-amine
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)thian-4-amine
• 别名: ({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)tetrahydro-2H-thiopyran-4-ylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0546482
• LogD (pH = 7.4): 0.44688892
• Log P: 2.175025
• 摩尔折射率: 90.5911 cm^3
• 极化性: 35.5356 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.8
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5