5-(2-{5-ethyl-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: 336658
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)Cc1c(=O)[nH]c(=O)[nH]c1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)Cc1c[nH]c(=O)[nH]c1=O)nc[nH]2
• InChI: InChI=1S/C18H24N6O3/c1-2-24-6-3-13-15(21-11-20-13)18(24)4-7-23(8-5-18)14(25)9-12-10-19-17(27)22-16(12)26/h10-11H,2-9H2,1H3,(H,20,21)(H2,19,22,26,27)
• InChIKey: CTLGNSDCNGFWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{5-ethyl-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: 5-(2-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(5-ethyl-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: 9.6783285
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6542947
• LogD (pH = 7.4): -2.167376
• Log P: -1.6645797
• 摩尔折射率: 98.7906 cm^3
• 极化性: 37.48364 Å^3
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.07
• LOG S: -3.29
• 极化表面积: 117.95 Å^2
• 可自由旋转的化学键: 3