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

• ChemBase编号: 374670
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cc(ncc1)NC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccnc(c1)NC)nc[nH]2
• InChI: InChI=1S/C20H26N6O2/c1-3-17(27)26-9-5-15-18(24-13-23-15)20(26)6-10-25(11-7-20)19(28)14-4-8-22-16(12-14)21-2/h4,8,12-13H,3,5-7,9-11H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: TZXHRLIPCNUAJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(methylamino)pyridine-4-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[2-(methylamino)pyridine-4-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: N-methyl-4-[(5-propionyl-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: 12.349973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.821922
• LogD (pH = 7.4): -0.29150075
• Log P: -0.27815193
• 摩尔折射率: 108.0119 cm^3
• 极化性: 39.846455 Å^3
• 极化表面积: 94.22 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: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.4
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3