2-methoxy-1-{1'-[2-(methylamino)pyrimidine-5-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 540160
• 分子式: C19H25N7O3
• 平均质量: 399.4469
• 单一同位素质量: 399.2018877
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1cnc(nc1)NC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cnc(nc1)NC)nc[nH]2
• InChI: InChI=1S/C19H25N7O3/c1-20-18-21-9-13(10-22-18)17(28)25-7-4-19(5-8-25)16-14(23-12-24-16)3-6-26(19)15(27)11-29-2/h9-10,12H,3-8,11H2,1-2H3,(H,23,24)(H,20,21,22)
• InChIKey: JMQURZFXISNLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[2-(methylamino)pyrimidine-5-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1'-[2-(methylamino)pyrimidine-5-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-{[5-(methoxyacetyl)-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

Provided by Chembridge

• LOG S: -1.76
• 极化表面积: 116.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: -1.95

JChem

• 摩尔折射率: 108.2921 cm^3
• 极化性: 39.718376 Å^3
• 极化表面积: 116.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.349807
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.228952
• LogD (pH = 7.4): -1.7864136
• Log P: -1.7743187