4-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-6-methoxypyrimidin-2-amine

• ChemBase编号: 751587
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1nc(nc(c1)OC)N)CC2
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C19H25N7O2/c1-28-15-10-14(23-18(20)24-15)25-8-5-19(6-9-25)16-13(21-11-22-16)4-7-26(19)17(27)12-2-3-12/h10-12H,2-9H2,1H3,(H,21,22)(H2,20,23,24)
• InChIKey: KXESGILQXSBJRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.34993
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0591408
• LogD (pH = 7.4): 0.58641565
• Log P: 0.7191902
• 摩尔折射率: 106.3915 cm^3
• 极化性: 39.075386 Å^3
• 极化表面积: 113.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.81
• 极化表面积: 113.26 Å^2
• 可自由旋转的化学键: 3