6-[1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-3-yl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 333069
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: n12c(c(nc1ccc(c2)Cl)C)CN1CC(c2nc([nH]c(=O)c2)C)CCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCCC(C1)c1cc(=O)[nH]c(n1)C)c(n2)C
• InChI: InChI=1S/C19H22ClN5O/c1-12-17(25-10-15(20)5-6-18(25)21-12)11-24-7-3-4-14(9-24)16-8-19(26)23-13(2)22-16/h5-6,8,10,14H,3-4,7,9,11H2,1-2H3,(H,22,23,26)
• InChIKey: GZMYFNKYQPVURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-3-yl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[1-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-3-yl]-2-methyl-3H-pyrimidin-4-one
• 别名: 6-{1-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.311998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6768154
• LogD (pH = 7.4): 0.27092692
• Log P: 0.8278815
• 摩尔折射率: 104.3553 cm^3
• 极化性: 38.95534 Å^3
• 极化表面积: 62.0 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: 1
• Log P: 1.8
• LOG S: -3.45
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3