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

• ChemBase编号: 340976
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cnc(nc1)NC)CC2
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H25N7O2/c1-21-19-22-10-14(11-23-19)17(28)26-8-5-20(6-9-26)16-15(24-12-25-16)4-7-27(20)18(29)13-2-3-13/h10-13H,2-9H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: OZIBUYOVQYEELC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349823
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2750484
• LogD (pH = 7.4): -0.8324964
• Log P: -0.820401
• 摩尔折射率: 109.2379 cm^3
• 极化性: 40.103638 Å^3
• 极化表面积: 107.11 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: -1.48
• LOG S: -2.13
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 3