4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 374360
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n1c(N2CCC(c3n(CC4CC4)ccn3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H24N6/c1-12-10-15(21-17(18)20-12)22-7-4-14(5-8-22)16-19-6-9-23(16)11-13-2-3-13/h6,9-10,13-14H,2-5,7-8,11H2,1H3,(H2,18,20,21)
• InChIKey: KDKMXKQFOMLHDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.022736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7852976
• LogD (pH = 7.4): 1.1669451
• Log P: 2.0120173
• 摩尔折射率: 92.7327 cm^3
• 极化性: 33.94644 Å^3
• 极化表面积: 72.86 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: 1.63
• LOG S: -2.87
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4