6-(2-aminoethyl)-N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase编号: 778239
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(nc(nc(c1)CCN)C)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C17H25N5/c1-12-6-8-19-16(9-12)10-13(2)22(4)17-11-15(5-7-18)20-14(3)21-17/h6,8-9,11,13H,5,7,10,18H2,1-4H3
• InChIKey: KHYASQBDDCRSBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N,2-dimethyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4068031
• LogD (pH = 7.4): 0.45568585
• Log P: 2.617783
• 摩尔折射率: 90.8323 cm^3
• 极化性: 34.321438 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -0.36
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 6