1-{1'-[4-methyl-6-(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: 673325
• 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(cc(n1)C)NC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1nc(C)cc(n1)NC)nc[nH]2
• InChI: InChI=1S/C19H27N7O/c1-4-16(27)26-8-5-14-17(22-12-21-14)19(26)6-9-25(10-7-19)18-23-13(2)11-15(20-3)24-18/h11-12H,4-10H2,1-3H3,(H,21,22)(H,20,23,24)
• InChIKey: UMBZDWLIJVBGDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[4-methyl-6-(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'-[4-methyl-6-(methylamino)pyrimidin-2-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: N,6-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: 12.349985
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6004459
• LogD (pH = 7.4): 0.094806
• Log P: 0.6362178
• 摩尔折射率: 106.9274 cm^3
• 极化性: 39.011 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: 2.65
• LOG S: -4.16
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3