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

• ChemBase编号: 629003
• 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(c1nc(ncc1)N)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1ccnc(n1)N)nc[nH]2)C1CCC1
• InChI: InChI=1S/C19H25N7O/c20-18-21-8-4-15(24-18)25-10-6-19(7-11-25)16-14(22-12-23-16)5-9-26(19)17(27)13-2-1-3-13/h4,8,12-13H,1-3,5-7,9-11H2,(H,22,23)(H2,20,21,24)
• InChIKey: CKZNSTRULWADPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidin-2-amine
• 别名: 4-[5-(cyclobutylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.34996
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.044168
• LogD (pH = 7.4): 0.46645713
• Log P: 0.7269726
• 摩尔折射率: 104.2158 cm^3
• 极化性: 38.366905 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: 0.7
• LOG S: -2.48
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 2