N-cyclopropyl-2-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-4-carboxamide

• ChemBase编号: 758499
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(c1cc(C(=O)NC3CC3)ccn1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)c1nccc(c1)C(=O)NC1CC1)nc[nH]2
• InChI: InChI=1S/C20H26N6O/c1-25-9-5-16-18(23-13-22-16)20(25)6-10-26(11-7-20)17-12-14(4-8-21-17)19(27)24-15-2-3-15/h4,8,12-13,15H,2-3,5-7,9-11H2,1H3,(H,22,23)(H,24,27)
• InChIKey: DZHQPEYPIPCHAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.940722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1240134
• LogD (pH = 7.4): 0.31904158
• Log P: 0.6715721
• 摩尔折射率: 105.6631 cm^3
• 极化性: 39.334324 Å^3
• 极化表面积: 77.15 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: -1.64
• LOG S: -1.78
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3