N,N-diethyl-3-{[(thian-4-yl)amino]methyl}pyridin-2-amine

• ChemBase编号: 432035
• 分子式: C15H25N3S
• 平均质量: 279.4441
• 单一同位素质量: 279.17691882
• SMILES: c1(c(CNC2CCSCC2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC1CCSCC1)CC
• InChI: InChI=1S/C15H25N3S/c1-3-18(4-2)15-13(6-5-9-16-15)12-17-14-7-10-19-11-8-14/h5-6,9,14,17H,3-4,7-8,10-12H2,1-2H3
• InChIKey: UQIZZOXHMCUEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-{[(thian-4-yl)amino]methyl}pyridin-2-amine
• IUPAC传统名: N,N-diethyl-3-[(thian-4-ylamino)methyl]pyridin-2-amine
• 别名: N,N-diethyl-3-[(tetrahydro-2H-thiopyran-4-ylamino)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.57957083
• LogD (pH = 7.4): 0.7745402
• Log P: 2.5826998
• 摩尔折射率: 85.8415 cm^3
• 极化性: 32.854343 Å^3
• 极化表面积: 28.16 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: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.8
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 3