2-(1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 859881
• 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)ncnc2oc(n1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-14-23-18-19(21-13-22-20(18)26-14)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: WLHBZAOEVMRVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidin-4-yl]-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): -0.8312911
• LogD (pH = 7.4): 0.7519515
• Log P: 2.3805509
• 摩尔折射率: 101.8961 cm^3
• 极化性: 38.599316 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: 1.95
• LOG S: -4.0
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2