N-(2-{3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]phenoxy}propyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 520947
• 分子式: C28H31N5O4
• 平均质量: 501.57684
• 单一同位素质量: 501.2376045
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC(Oc1cc(CN2Cc3c(cc(c(c3)OC)OC)CC2)ccc1)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1cccc(c1)OC(CNC(=O)c1nn2c(c1)nccc2)C
• InChI: InChI=1S/C28H31N5O4/c1-19(16-30-28(34)24-15-27-29-9-5-10-33(27)31-24)37-23-7-4-6-20(12-23)17-32-11-8-21-13-25(35-2)26(36-3)14-22(21)18-32/h4-7,9-10,12-15,19H,8,11,16-18H2,1-3H3,(H,30,34)
• InChIKey: CHKSNCKEQVDPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]phenoxy}propyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-(2-{3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy}propyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-(2-{3-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]phenoxy}propyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.887743
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4023914
• LogD (pH = 7.4): 3.1017997
• Log P: 3.56418
• 摩尔折射率: 151.739 cm^3
• 极化性: 53.740192 Å^3
• 极化表面积: 90.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.14
• 极化表面积: 90.22 Å^2
• 可自由旋转的化学键: 7