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

• ChemBase编号: 716906
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1c(N2CCC3(c4c([nH]cn4)CCN3C(=O)CC)CC2)ncc(c1N(C)C)C
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1ncc(c(n1)N(C)C)C)nc[nH]2
• InChI: InChI=1S/C20H29N7O/c1-5-16(28)27-9-6-15-17(23-13-22-15)20(27)7-10-26(11-8-20)19-21-12-14(2)18(24-19)25(3)4/h12-13H,5-11H2,1-4H3,(H,22,23)
• InChIKey: YUQAGKXJMHSMKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349974
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1222151
• LogD (pH = 7.4): 1.5548944
• Log P: 1.6535348
• 摩尔折射率: 111.6119 cm^3
• 极化性: 40.848404 Å^3
• 极化表面积: 81.25 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: 2.69
• LOG S: -4.29
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3