N,5,7-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 736971
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12n(nc(c1)C(=O)N(CC1N(Cc3c(C1)cccc3)C)C)c(cc(n2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1nn2c(c1)nc(cc2C)C)C
• InChI: InChI=1S/C21H25N5O/c1-14-9-15(2)26-20(22-14)11-19(23-26)21(27)25(4)13-18-10-16-7-5-6-8-17(16)12-24(18)3/h5-9,11,18H,10,12-13H2,1-4H3
• InChIKey: ORQCPSNSFRYWIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55558294
• LogD (pH = 7.4): 2.177217
• Log P: 2.51052
• 摩尔折射率: 117.6261 cm^3
• 极化性: 40.190945 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.0
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3