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

• ChemBase编号: 504435
• 分子式: C18H24FN7O
• 平均质量: 373.4278632
• 单一同位素质量: 373.20263664
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1nc(c(cn1)F)NC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1ncc(c(n1)NC)F)nc[nH]2
• InChI: InChI=1S/C18H24FN7O/c1-3-14(27)26-7-4-13-15(23-11-22-13)18(26)5-8-25(9-6-18)17-21-10-12(19)16(20-2)24-17/h10-11H,3-9H2,1-2H3,(H,22,23)(H,20,21,24)
• InChIKey: MPJIVFOUYCZDGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[5-fluoro-4-(methylamino)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'-[5-fluoro-4-(methylamino)pyrimidin-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-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: 12.349971
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.03199731
• LogD (pH = 7.4): 0.6329703
• Log P: 0.6475495
• 摩尔折射率: 102.5523 cm^3
• 极化性: 36.97822 Å^3
• 极化表面积: 90.04 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: 2
• Log P: 2.59
• LOG S: -4.13
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3