2-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 521927
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12nc(oc1ncnc2NC(CN1Cc2c(CC1)cccc2)C)C
• Canonical SMILES: CC(Nc1ncnc2c1nc(o2)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H21N5O/c1-12(9-23-8-7-14-5-3-4-6-15(14)10-23)21-17-16-18(20-11-19-17)24-13(2)22-16/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21)
• InChIKey: IORSSAOWQKJWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 15.405007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4519628
• LogD (pH = 7.4): 1.3218445
• Log P: 2.1536987
• 摩尔折射率: 94.6481 cm^3
• 极化性: 35.644688 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.06
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4