1-[1'-(2,4-dimethylpyrimidine-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 462677
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1c(nc(nc1)C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cnc(nc1C)C)nc[nH]2
• InChI: InChI=1S/C20H26N6O3/c1-13-15(10-21-14(2)24-13)19(28)25-8-5-20(6-9-25)18-16(22-12-23-18)4-7-26(20)17(27)11-29-3/h10,12H,4-9,11H2,1-3H3,(H,22,23)
• InChIKey: JGRQIDSCXYUHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2,4-dimethylpyrimidine-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1'-(2,4-dimethylpyrimidine-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(2,4-dimethylpyrimidin-5-yl)carbonyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.922695
• LogD (pH = 7.4): -1.4519588
• Log P: -1.439441
• 摩尔折射率: 107.3682 cm^3
• 极化性: 40.24201 Å^3
• 极化表面积: 104.31 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: 6
• 质子供体: 1
• Log P: -1.22
• LOG S: -2.37
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 3