1-(1'-{4-[ethyl(methyl)amino]pyrimidin-2-yl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one

• ChemBase编号: 734893
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1nc(N(CC)C)ccn1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1nccc(n1)N(CC)C)nc[nH]2
• InChI: InChI=1S/C20H29N7O/c1-4-17(28)27-11-7-15-18(23-14-22-15)20(27)8-12-26(13-9-20)19-21-10-6-16(24-19)25(3)5-2/h6,10,14H,4-5,7-9,11-13H2,1-3H3,(H,22,23)
• InChIKey: DGEDFLBEAKFKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{4-[ethyl(methyl)amino]pyrimidin-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-[ethyl(methyl)amino]pyrimidin-2-yl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• 别名: N-ethyl-N-methyl-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: 12.349975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13517506
• LogD (pH = 7.4): 1.3570328
• Log P: 1.4969213
• 摩尔折射率: 111.3193 cm^3
• 极化性: 40.923706 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.35
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4