N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 348346
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CCNC(=O)c1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1c(C)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C18H20ClN5O/c1-3-20-18-22-9-12(10-23-18)17(25)21-7-6-14-11(2)24-16-5-4-13(19)8-15(14)16/h4-5,8-10,24H,3,6-7H2,1-2H3,(H,21,25)(H,20,22,23)
• InChIKey: UXRVTLQAASRUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.714074
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5478363
• LogD (pH = 7.4): 2.547925
• Log P: 2.5479262
• 摩尔折射率: 101.9944 cm^3
• 极化性: 38.299984 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.58
• LOG S: -4.01
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6