N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methylthian-4-amine

• ChemBase编号: 587996
• 分子式: C17H27N3S
• 平均质量: 305.48138
• 单一同位素质量: 305.19256888
• SMILES: c1(ncc(CN(C2CCSCC2)C)cn1)C1CCCCC1
• Canonical SMILES: CN(C1CCSCC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C17H27N3S/c1-20(16-7-9-21-10-8-16)13-14-11-18-17(19-12-14)15-5-3-2-4-6-15/h11-12,15-16H,2-10,13H2,1H3
• InChIKey: IJJYEDONAIMDBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methylthian-4-amine
• IUPAC传统名: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methylthian-4-amine
• 别名: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methyltetrahydro-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): 0.26526457
• LogD (pH = 7.4): 2.0272114
• Log P: 3.2728722
• 摩尔折射率: 91.5447 cm^3
• 极化性: 35.537853 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: 2.86
• LOG S: -2.86
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4