N-methyl-2-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 677411
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C19H27N7/c1-20-17-13-4-3-5-14(13)23-18(24-17)26-10-7-19(8-11-26)16-15(21-12-22-16)6-9-25(19)2/h12H,3-11H2,1-2H3,(H,21,22)(H,20,23,24)
• InChIKey: MIAUNPRZDZLVKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955621
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7917671
• LogD (pH = 7.4): 0.8999016
• Log P: 1.459019
• 摩尔折射率: 105.8952 cm^3
• 极化性: 38.42679 Å^3
• 极化表面积: 72.97 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: 3.24
• LOG S: -3.54
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 2