2,6-dimethyl-5-(2-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 483083
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H26N6O2/c1-12-14(18(27)23-13(2)22-12)10-16(26)25-8-5-19(6-9-25)17-15(20-11-21-17)4-7-24(19)3/h11H,4-10H2,1-3H3,(H,20,21)(H,22,23,27)
• InChIKey: GMAHFEWYBSFUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-(2-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-(2-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-[2-(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-2-oxoethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.225414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.230213
• LogD (pH = 7.4): -1.8297658
• Log P: -1.6143088
• 摩尔折射率: 103.2415 cm^3
• 极化性: 38.79676 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.27
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2