2-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridin-4-amine

• ChemBase编号: 729620
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(N)ccn1)CC2
• Canonical SMILES: Nc1ccnc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H24N6O2/c21-14-3-7-22-16(11-14)19(28)25-9-5-20(6-10-25)17-15(23-12-24-17)4-8-26(20)18(27)13-1-2-13/h3,7,11-13H,1-2,4-6,8-10H2,(H2,21,22)(H,23,24)
• InChIKey: ZGIRDNGVCKCUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridin-4-amine
• IUPAC传统名: 2-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridin-4-amine
• 别名: 2-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}pyridin-4-amine

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2574188
• LogD (pH = 7.4): -0.7226226
• Log P: -0.7092028
• 摩尔折射率: 104.6053 cm^3
• 极化性: 39.12938 Å^3
• 极化表面积: 108.21 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: 4
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.84
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 2