2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(piperidin-4-yl)-N-propylpyrimidin-4-amine

• ChemBase编号: 679900
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(c1cc(nc(n1)C)C1CCNCC1)Cc1nccn1C
• InChI: InChI=1S/C18H28N6/c1-4-10-24(13-18-20-9-11-23(18)3)17-12-16(21-14(2)22-17)15-5-7-19-8-6-15/h9,11-12,15,19H,4-8,10,13H2,1-3H3
• InChIKey: GBYBFAMVPJWJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(piperidin-4-yl)-N-propylpyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-(piperidin-4-yl)-N-propylpyrimidin-4-amine
• 别名: 2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-piperidin-4-yl-N-propylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.580416
• LogD (pH = 7.4): -0.09988447
• Log P: 2.41534
• 摩尔折射率: 98.1756 cm^3
• 极化性: 36.897858 Å^3
• 极化表面积: 58.87 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: 1.45
• LOG S: -1.83
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6