1'-(6-cyclopropylpyrimidin-4-yl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 367104
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1cc(C3CC3)ncn1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)c1ncnc(c1)C1CC1)nc[nH]2)C
• InChI: InChI=1S/C21H30N6/c1-15(2)12-27-8-5-17-20(25-14-22-17)21(27)6-9-26(10-7-21)19-11-18(16-3-4-16)23-13-24-19/h11,13-16H,3-10,12H2,1-2H3,(H,22,25)
• InChIKey: UTNVFXZWNUWBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(6-cyclopropylpyrimidin-4-yl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(6-cyclopropylpyrimidin-4-yl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(6-cyclopropylpyrimidin-4-yl)-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25750592
• LogD (pH = 7.4): 1.5823284
• Log P: 2.581323
• 摩尔折射率: 109.0329 cm^3
• 极化性: 41.043243 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: 2.58
• LOG S: -3.07
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4