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

• ChemBase编号: 763875
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1cnc(nc1)CC)CC2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C19H24N6O2/c1-3-16-20-10-14(11-21-16)18(27)24-8-5-19(6-9-24)17-15(22-12-23-17)4-7-25(19)13(2)26/h10-12H,3-9H2,1-2H3,(H,22,23)
• InChIKey: SSBBJXXOAWPORN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-ethylpyrimidine-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 1-[1'-(2-ethylpyrimidine-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-[(2-ethylpyrimidin-5-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2446622
• LogD (pH = 7.4): -0.7741447
• Log P: -0.76162905
• 摩尔折射率: 100.9502 cm^3
• 极化性: 37.757553 Å^3
• 极化表面积: 95.08 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: -1.04
• LOG S: -2.31
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2