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

• ChemBase编号: 626396
• 分子式: C19H26FN7O
• 平均质量: 387.4544432
• 单一同位素质量: 387.21828671
• SMILES: n1c(N2CCC3(c4c([nH]cn4)CCN3C(=O)CC)CC2)ncc(c1N(C)C)F
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1ncc(c(n1)N(C)C)F)nc[nH]2
• InChI: InChI=1S/C19H26FN7O/c1-4-15(28)27-8-5-14-16(23-12-22-14)19(27)6-9-26(10-7-19)18-21-11-13(20)17(24-18)25(2)3/h11-12H,4-10H2,1-3H3,(H,22,23)
• InChIKey: CBPBAMNRLQOZLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[4-(dimethylamino)-5-fluoropyrimidin-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-fluoropyrimidin-2-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 5-fluoro-N,N-dimethyl-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: 12.349973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6916409
• LogD (pH = 7.4): 1.2686785
• Log P: 1.2828152
• 摩尔折射率: 106.7871 cm^3
• 极化性: 38.806847 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: 3.02
• LOG S: -4.6
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3