2-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrrolidin-1-yl)-4-methyl-6-(2-methylpropyl)pyrimidine

• ChemBase编号: 471412
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(N2CC(N3Cc4c([nH]cn4)CC3)CC2)nc(cc(n1)C)CC(C)C
• Canonical SMILES: CC(Cc1cc(C)nc(n1)N1CCC(C1)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C19H28N6/c1-13(2)8-15-9-14(3)22-19(23-15)25-6-4-16(10-25)24-7-5-17-18(11-24)21-12-20-17/h9,12-13,16H,4-8,10-11H2,1-3H3,(H,20,21)
• InChIKey: XODSBRQCZFMTNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrrolidin-1-yl)-4-methyl-6-(2-methylpropyl)pyrimidine
• IUPAC传统名: 2-(3-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrrolidin-1-yl)-4-methyl-6-(2-methylpropyl)pyrimidine
• 别名: 5-[1-(4-isobutyl-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.019278893
• LogD (pH = 7.4): 1.6124641
• Log P: 1.9169388
• 摩尔折射率: 100.9848 cm^3
• 极化性: 38.015884 Å^3
• 极化表面积: 60.94 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.01
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4