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

• ChemBase编号: 712760
• 分子式: C17H24N6S
• 平均质量: 344.47766
• 单一同位素质量: 344.1783158
• SMILES: n1c(N2CC(c3n(CC4CC4)ccn3)CCC2)cc(nc1SC)N
• Canonical SMILES: CSc1nc(cc(n1)N)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H24N6S/c1-24-17-20-14(18)9-15(21-17)22-7-2-3-13(11-22)16-19-6-8-23(16)10-12-4-5-12/h6,8-9,12-13H,2-5,7,10-11H2,1H3,(H2,18,20,21)
• InChIKey: KHXDNASRJVKKDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6075985
• LogD (pH = 7.4): 2.7600107
• Log P: 3.2592292
• 摩尔折射率: 101.0596 cm^3
• 极化性: 37.09815 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.85
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5