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

• ChemBase编号: 681375
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1)C
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H24N6O3/c1-22-6-3-13-15(21-11-20-13)18(22)4-7-24(8-5-18)14(25)9-12-10-19-17(27)23(2)16(12)26/h10-11H,3-9H2,1-2H3,(H,19,27)(H,20,21)
• InChIKey: RMDXTZCEXZSUIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.55668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5549197
• LogD (pH = 7.4): -2.1491926
• Log P: -1.7977116
• 摩尔折射率: 98.9387 cm^3
• 极化性: 37.48364 Å^3
• 极化表面积: 101.64 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: 0.0
• LOG S: -3.23
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 2