2-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidin-4-amine

• ChemBase编号: 691844
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1nc(ccn1)N)CC2
• Canonical SMILES: Nc1ccnc(n1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C18H23N7O/c19-14-3-7-20-17(23-14)24-9-5-18(6-10-24)15-13(21-11-22-15)4-8-25(18)16(26)12-1-2-12/h3,7,11-12H,1-2,4-6,8-10H2,(H,21,22)(H2,19,20,23)
• InChIKey: ACXRVUVGJGIWQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidin-4-amine
• IUPAC传统名: 2-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidin-4-amine
• 别名: 2-[5-(cyclopropylcarbonyl)-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): -1.4362487
• LogD (pH = 7.4): 0.08219192
• Log P: 0.2824039
• 摩尔折射率: 99.6148 cm^3
• 极化性: 36.532124 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: 1.24
• LOG S: -2.84
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 2