2-{4-[(2-aminopyridin-3-yl)methyl]morpholin-3-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 785058
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CC2N(Cc3c(nccc3)N)CCOC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CC1COCCN1Cc1cccnc1N
• InChI: InChI=1S/C21H26N4O2/c22-21-18(6-3-8-23-21)14-24-10-11-27-15-19(24)12-20(26)25-9-7-16-4-1-2-5-17(16)13-25/h1-6,8,19H,7,9-15H2,(H2,22,23)
• InChIKey: GFBIXKGUFNXAKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-aminopyridin-3-yl)methyl]morpholin-3-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(2-aminopyridin-3-yl)methyl]morpholin-3-yl}-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• 别名: 3-({3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-morpholinyl}methyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3113904
• LogD (pH = 7.4): 1.366974
• Log P: 1.4235356
• 摩尔折射率: 106.5242 cm^3
• 极化性: 40.540226 Å^3
• 极化表面积: 71.69 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.91
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 4