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

• ChemBase编号: 773880
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1nc(ccn1)NCC)CC2
• Canonical SMILES: CCNc1ccnc(n1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C19H27N7O/c1-3-16(27)26-10-6-14-17(23-13-22-14)19(26)7-11-25(12-8-19)18-21-9-5-15(24-18)20-4-2/h5,9,13H,3-4,6-8,10-12H2,1-2H3,(H,22,23)(H,20,21,24)
• InChIKey: WASGOPRBSBPMHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[4-(ethylamino)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-(ethylamino)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-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: 2
• LogD (pH = 5.5): -0.8110601
• LogD (pH = 7.4): 0.69757205
• Log P: 0.86165553
• 摩尔折射率: 107.0845 cm^3
• 极化性: 39.08717 Å^3
• 极化表面积: 90.04 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: 2
• Log P: 2.73
• LOG S: -4.22
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4