4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine

• ChemBase编号: 478163
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(C2CN(C(=O)c3nc(nc(c3)CC(C)C)N)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cc(CC(C)C)nc(n1)N
• InChI: InChI=1S/C20H30N6O2/c1-14(2)11-16-12-17(24-20(21)23-16)19(27)26-7-4-5-15(13-26)18-22-6-8-25(18)9-10-28-3/h6,8,12,14-15H,4-5,7,9-11,13H2,1-3H3,(H2,21,23,24)
• InChIKey: BWDSSQXUSATGPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine
• IUPAC传统名: 4-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine
• 别名: 4-isobutyl-6-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• Log P: 1.2
• LOG S: -3.04
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 109.2144 cm^3
• 极化性: 40.855274 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.144201
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0946537
• LogD (pH = 7.4): 1.7260089
• Log P: 1.753837