N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 856863
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(Cc1c(ccs1)C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(Cc1sccc1C)C
• InChI: InChI=1S/C17H24N4S/c1-12-6-9-22-16(12)11-21(3)17-10-15(19-13(2)20-17)14-4-7-18-8-5-14/h6,9-10,14,18H,4-5,7-8,11H2,1-3H3
• InChIKey: QMDWQMLTEJNMLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[(3-methyl-2-thienyl)methyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2993929
• LogD (pH = 7.4): 1.2396878
• Log P: 3.7372048
• 摩尔折射率: 93.6556 cm^3
• 极化性: 35.047527 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 3.06
• LOG S: -3.11
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4