3-{[(1,4-dithiepan-6-yl)amino]methyl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine

• ChemBase编号: 490551
• 分子式: C19H26N4S2
• 平均质量: 374.56654
• 单一同位素质量: 374.15988885
• SMILES: c1(c(CNC2CSCCSC2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC1CSCCSC1)CCc1ccccn1
• InChI: InChI=1S/C19H26N4S2/c1-23(10-7-17-6-2-3-8-20-17)19-16(5-4-9-21-19)13-22-18-14-24-11-12-25-15-18/h2-6,8-9,18,22H,7,10-15H2,1H3
• InChIKey: BCCOOZDZGVDYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1,4-dithiepan-6-yl)amino]methyl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 3-[(1,4-dithiepan-6-ylamino)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine
• 别名: 3-[(1,4-dithiepan-6-ylamino)methyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31522828
• LogD (pH = 7.4): 1.642757
• Log P: 2.7953184
• 摩尔折射率: 110.8835 cm^3
• 极化性: 42.690468 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.43
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7