6-chloro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 399324
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1cn2c(n1)ncc(c2)Cl)C
• InChI: InChI=1S/C19H20ClN5O/c1-23-9-14-6-4-3-5-13(14)7-16(23)11-24(2)18(26)17-12-25-10-15(20)8-21-19(25)22-17/h3-6,8,10,12,16H,7,9,11H2,1-2H3
• InChIKey: APJDUFKXAQJMCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: 6-chloro-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: 6-chloro-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]imidazo[1,2-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): -0.13440439
• LogD (pH = 7.4): 1.5347707
• Log P: 1.9379555
• 摩尔折射率: 103.7057 cm^3
• 极化性: 38.586147 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: 1.89
• LOG S: -3.51
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3