5-methyl-1'-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 461556
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1cnc(nc1)N1CCOCC1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1cnc(nc1)N1CCOCC1)nc[nH]2
• InChI: InChI=1S/C20H27N7O2/c1-25-5-2-16-17(24-14-23-16)20(25)3-6-26(7-4-20)18(28)15-12-21-19(22-13-15)27-8-10-29-11-9-27/h12-14H,2-11H2,1H3,(H,23,24)
• InChIKey: LUCUMTZYWXMJDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.95562
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1244159
• LogD (pH = 7.4): -0.7373623
• Log P: -0.41032627
• 摩尔折射率: 110.8768 cm^3
• 极化性: 41.017643 Å^3
• 极化表面积: 90.48 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.95
• 极化表面积: 90.48 Å^2