6-(2-aminoethyl)-N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase编号: 603841
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(N(C(Cc2ncccc2C)C)C)cc(ncn1)CCN
• Canonical SMILES: NCCc1ncnc(c1)N(C(Cc1ncccc1C)C)C
• InChI: InChI=1S/C16H23N5/c1-12-5-4-8-18-15(12)9-13(2)21(3)16-10-14(6-7-17)19-11-20-16/h4-5,8,10-11,13H,6-7,9,17H2,1-3H3
• InChIKey: WEHJGWDDEUSUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N-methyl-N-[1-methyl-2-(3-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): -1.5379121
• LogD (pH = 7.4): -0.16747786
• Log P: 1.9517716
• 摩尔折射率: 86.2079 cm^3
• 极化性: 32.556805 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: 1.23
• LOG S: -0.02
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 6