2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 732386
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCC(CC1)N1CCc3c(C1)cccc3)cccn2
• InChI: InChI=1S/C22H25N5O/c1-16-20(27-11-4-10-23-22(27)24-16)21(28)25-13-8-19(9-14-25)26-12-7-17-5-2-3-6-18(17)15-26/h2-6,10-11,19H,7-9,12-15H2,1H3
• InChIKey: MPWGKDITELEIPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2396796
• LogD (pH = 7.4): -0.63408107
• Log P: 0.9478264
• 摩尔折射率: 111.5037 cm^3
• 极化性: 41.32671 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 2.12
• LOG S: -3.75
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2