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

• ChemBase编号: 425024
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(N(CC3N(Cc4c(C3)cccc4)C)C)ncnc1onc2C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(c1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C18H21N5O/c1-12-16-17(19-11-20-18(16)24-21-12)23(3)10-15-8-13-6-4-5-7-14(13)9-22(15)2/h4-7,11,15H,8-10H2,1-3H3
• InChIKey: YCCJARGNEKQHHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16001189
• LogD (pH = 7.4): 1.6147237
• Log P: 2.4772656
• 摩尔折射率: 95.3897 cm^3
• 极化性: 35.64618 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.06
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3