4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 556307
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n1c(N2CC(c3n(CC4CC4)ccn3)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H24N6/c1-12-9-15(21-17(18)20-12)22-7-2-3-14(11-22)16-19-6-8-23(16)10-13-4-5-13/h6,8-9,13-14H,2-5,7,10-11H2,1H3,(H2,18,20,21)
• InChIKey: DLTKUCCBHOMVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.02175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60068727
• LogD (pH = 7.4): 1.3532194
• Log P: 2.167925
• 摩尔折射率: 92.5787 cm^3
• 极化性: 33.94604 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: 1.66
• LOG S: -2.9
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4