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

• ChemBase编号: 426057
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C19H25N7O2/c1-3-20-18-21-10-14(11-22-18)17(28)25-8-5-19(6-9-25)16-15(23-12-24-16)4-7-26(19)13(2)27/h10-12H,3-9H2,1-2H3,(H,23,24)(H,20,21,22)
• InChIKey: JDOGZMZEIIZWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(ethylamino)pyrimidine-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-(ethylamino)pyrimidine-5-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-[(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-N-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.349512
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6980332
• LogD (pH = 7.4): -1.2554848
• Log P: -1.2433892
• 摩尔折射率: 106.5873 cm^3
• 极化性: 38.987484 Å^3
• 极化表面积: 107.11 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: 2
• Log P: -1.32
• LOG S: -2.18
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 3