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

• ChemBase编号: 721251
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cnc([nH]c1=O)C)nc[nH]2
• InChI: InChI=1S/C19H24N6O3/c1-3-15(26)25-7-4-14-16(22-11-21-14)19(25)5-8-24(9-6-19)18(28)13-10-20-12(2)23-17(13)27/h10-11H,3-9H2,1-2H3,(H,21,22)(H,20,23,27)
• InChIKey: DZEKLMJVCYICKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.010958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1350594
• LogD (pH = 7.4): -1.7017795
• Log P: -1.6803848
• 摩尔折射率: 101.7713 cm^3
• 极化性: 38.60556 Å^3
• 极化表面积: 110.76 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: -1.42
• LOG S: -2.1
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 2