2-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 355891
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(N3CCC(N4Cc5c(CC4)cccc5)CC3)ncnc1onc2C
• Canonical SMILES: Cc1noc2c1c(ncn2)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-14-18-19(21-13-22-20(18)26-23-14)24-10-7-17(8-11-24)25-9-6-15-4-2-3-5-16(15)12-25/h2-5,13,17H,6-12H2,1H3
• InChIKey: QGRUJLMNBHJTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7976311
• LogD (pH = 7.4): 0.77861303
• Log P: 2.4256601
• 摩尔折射率: 103.1515 cm^3
• 极化性: 38.60123 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.63
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2