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

• ChemBase编号: 632964
• 分子式: C14H20N4S
• 平均质量: 276.4004
• 单一同位素质量: 276.14086766
• SMILES: c1(nc(nc(c1)CCN)C)N(Cc1c(ccs1)C)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N(Cc1sccc1C)C
• InChI: InChI=1S/C14H20N4S/c1-10-5-7-19-13(10)9-18(3)14-8-12(4-6-15)16-11(2)17-14/h5,7-8H,4,6,9,15H2,1-3H3
• InChIKey: BZYJSOKVWDILQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34230965
• LogD (pH = 7.4): 0.8627619
• Log P: 3.0022624
• 摩尔折射率: 81.2831 cm^3
• 极化性: 30.252241 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.03
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 5