N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine

• ChemBase编号: 507290
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(onc1C)c1cnc(N(CC2N(Cc3c(C2)cccc3)C)C)cc1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(c1ccc(cn1)c1onc(n1)C)C
• InChI: InChI=1S/C20H23N5O/c1-14-22-20(26-23-14)16-8-9-19(21-11-16)25(3)13-18-10-15-6-4-5-7-17(15)12-24(18)2/h4-9,11,18H,10,12-13H2,1-3H3
• InChIKey: FXVOXYLAKXWNHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
• IUPAC传统名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyridin-2-amine
• 别名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0584291
• LogD (pH = 7.4): 2.8645618
• Log P: 3.7712975
• 摩尔折射率: 114.5968 cm^3
• 极化性: 39.08069 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 3.55
• LOG S: -3.77
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4