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

• ChemBase编号: 534364
• 分子式: C21H31N7
• 平均质量: 381.51774
• 单一同位素质量: 381.26409403
• SMILES: n1c(N2CC(c3n(ccn3)CC3CCC3)CCC2)cc(nc1N)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCCC1)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H31N7/c22-21-24-18(26-9-1-2-10-26)13-19(25-21)27-11-4-7-17(15-27)20-23-8-12-28(20)14-16-5-3-6-16/h8,12-13,16-17H,1-7,9-11,14-15H2,(H2,22,24,25)
• InChIKey: SSSWIXJTXUNAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.02938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3744558
• LogD (pH = 7.4): 3.3681438
• Log P: 3.5894222
• 摩尔折射率: 114.8713 cm^3
• 极化性: 41.796238 Å^3
• 极化表面积: 76.1 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: 2.86
• LOG S: -4.42
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 5