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

• ChemBase编号: 738500
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1cc(ncc1)NC)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccnc(c1)NC)nc[nH]2
• InChI: InChI=1S/C20H28N6O/c1-3-9-26-10-5-16-18(24-14-23-16)20(26)6-11-25(12-7-20)19(27)15-4-8-22-17(13-15)21-2/h4,8,13-14H,3,5-7,9-12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: OUBLSIIYLCQXNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6514422
• LogD (pH = 7.4): -0.02371382
• Log P: 0.67374825
• 摩尔折射率: 108.3864 cm^3
• 极化性: 40.059555 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.83
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4