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

• ChemBase编号: 785082
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H24N6O2/c1-25-9-6-17-19(23-13-22-17)21(25)7-10-26(11-8-21)18(28)12-27-14-24-16-5-3-2-4-15(16)20(27)29/h2-5,13-14H,6-12H2,1H3,(H,22,23)
• InChIKey: DUZXOCGKWXVNCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.017917
• LogD (pH = 7.4): -0.6107712
• Log P: -0.2595729
• 摩尔折射率: 111.3299 cm^3
• 极化性: 41.022217 Å^3
• 极化表面积: 84.9 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: 1
• Log P: 0.51
• LOG S: -2.5
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2