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

• ChemBase编号: 369851
• 分子式: C19H24FN7O
• 平均质量: 385.4385632
• 单一同位素质量: 385.20263664
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1nc(c(cn1)F)NC)CC2
• Canonical SMILES: CNc1nc(ncc1F)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C19H24FN7O/c1-21-16-13(20)10-22-18(25-16)26-8-5-19(6-9-26)15-14(23-11-24-15)4-7-27(19)17(28)12-2-3-12/h10-12H,2-9H2,1H3,(H,23,24)(H,21,22,25)
• InChIKey: MELBDTMGELQEGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349969
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.11125912
• LogD (pH = 7.4): 0.71223074
• Log P: 0.7268099
• 摩尔折射率: 105.3246 cm^3
• 极化性: 38.09451 Å^3
• 极化表面积: 90.04 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.08
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3