2-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N,N,5-trimethylpyrimidin-4-amine

• ChemBase编号: 341197
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1c(N2CCC3(c4c([nH]cn4)CCN3CC)CC2)ncc(c1N(C)C)C
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1ncc(c(n1)N(C)C)C)nc[nH]2
• InChI: InChI=1S/C19H29N7/c1-5-26-9-6-15-16(22-13-21-15)19(26)7-10-25(11-8-19)18-20-12-14(2)17(23-18)24(3)4/h12-13H,5-11H2,1-4H3,(H,21,22)
• InChIKey: HWUWRGZHEAMAFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.75078744
• LogD (pH = 7.4): 1.5626574
• Log P: 2.0829124
• 摩尔折射率: 107.4624 cm^3
• 极化性: 39.231335 Å^3
• 极化表面积: 64.18 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: 1
• Log P: 3.15
• LOG S: -3.47
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 3