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

• ChemBase编号: 843916
• 分子式: C15H19N3S2
• 平均质量: 305.46146
• 单一同位素质量: 305.10203962
• SMILES: c1(c2sccc2)ncc(CN(C2CCSCC2)C)cn1
• Canonical SMILES: CN(C1CCSCC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C15H19N3S2/c1-18(13-4-7-19-8-5-13)11-12-9-16-15(17-10-12)14-3-2-6-20-14/h2-3,6,9-10,13H,4-5,7-8,11H2,1H3
• InChIKey: OGLHWZPSKGLCDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18906204
• LogD (pH = 7.4): 1.5808177
• Log P: 2.779928
• 摩尔折射率: 98.0191 cm^3
• 极化性: 34.235462 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.79
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4