N-methyl-N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}thian-4-amine

• ChemBase编号: 579597
• 分子式: C16H20N4S
• 平均质量: 300.4218
• 单一同位素质量: 300.14086766
• SMILES: c1(ncc(CN(C2CCSCC2)C)cn1)c1ncccc1
• Canonical SMILES: CN(C1CCSCC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C16H20N4S/c1-20(14-5-8-21-9-6-14)12-13-10-18-16(19-11-13)15-4-2-3-7-17-15/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3
• InChIKey: NLZJGTLVCNFBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}thian-4-amine
• IUPAC传统名: N-methyl-N-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}thian-4-amine
• 别名: N-methyl-N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6681145
• LogD (pH = 7.4): 1.1031394
• Log P: 2.2936432
• 摩尔折射率: 98.6003 cm^3
• 极化性: 34.69148 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.17
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4