6-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidin-4-amine

• ChemBase编号: 597420
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(c1cc(ncn1)N)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1ncnc(c1)N)nc[nH]2)C1CCC1
• InChI: InChI=1S/C19H25N7O/c20-15-10-16(23-12-22-15)25-8-5-19(6-9-25)17-14(21-11-24-17)4-7-26(19)18(27)13-2-1-3-13/h10-13H,1-9H2,(H,21,24)(H2,20,22,23)
• InChIKey: GYDMEECGENSGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidin-4-amine
• IUPAC传统名: 6-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidin-4-amine
• 别名: 6-[5-(cyclobutylcarbonyl)-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: 2
• LogD (pH = 5.5): -1.3508157
• LogD (pH = 7.4): 0.41330704
• Log P: 0.64264405
• 摩尔折射率: 104.5833 cm^3
• 极化性: 38.362926 Å^3
• 极化表面积: 104.03 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: 0.68
• LOG S: -2.46
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 2