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

• ChemBase编号: 474375
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1nc(ccn1)C)CC2
• Canonical SMILES: Cc1ccnc(n1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C19H24N6O/c1-13-4-8-20-18(23-13)24-10-6-19(7-11-24)16-15(21-12-22-16)5-9-25(19)17(26)14-2-3-14/h4,8,12,14H,2-3,5-7,9-11H2,1H3,(H,21,22)
• InChIKey: PVELTXMSKACYSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17557484
• LogD (pH = 7.4): 0.63591516
• Log P: 0.6482425
• 摩尔折射率: 99.1924 cm^3
• 极化性: 37.14347 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.15
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2