N,N-dimethyl-6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 438247
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1c2c(nc(c1N1CCC(N3Cc4c(CC3)cccc4)CC1)N(C)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCC(CC1)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C20H25N7O/c1-25(2)19-20(22-18-17(21-19)23-28-24-18)26-11-8-16(9-12-26)27-10-7-14-5-3-4-6-15(14)13-27/h3-6,16H,7-13H2,1-2H3
• InChIKey: KXDFVUXBEGTDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N,N-dimethyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-N,N-dimethyl[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.37846285
• LogD (pH = 7.4): 1.2821174
• Log P: 2.7341032
• 摩尔折射率: 113.8241 cm^3
• 极化性: 40.148125 Å^3
• 极化表面积: 74.42 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: 6
• 质子供体: 0
• Log P: 4.5
• LOG S: -3.5
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 2