N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 851252
• 分子式: C22H22N6O2
• 平均质量: 402.44908
• 单一同位素质量: 402.18042397
• SMILES: c12n(cc(n1)CCNC(=O)c1nc(oc1)CN1Cc3c(CC1)cccc3)cccn2
• Canonical SMILES: O=C(c1coc(n1)CN1CCc2c(C1)cccc2)NCCc1cn2c(n1)nccc2
• InChI: InChI=1S/C22H22N6O2/c29-21(23-9-6-18-13-28-10-3-8-24-22(28)25-18)19-15-30-20(26-19)14-27-11-7-16-4-1-2-5-17(16)12-27/h1-5,8,10,13,15H,6-7,9,11-12,14H2,(H,23,29)
• InChIKey: UBROBPACBYKMJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.241676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39668104
• LogD (pH = 7.4): 1.0135661
• Log P: 1.0312356
• 摩尔折射率: 113.6838 cm^3
• 极化性: 42.191597 Å^3
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.06
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 6