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

• ChemBase编号: 347716
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1cnc(nc1)NCC)C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H21N5O/c1-4-19-18-21-9-14(10-22-18)17(24)20-8-13-5-6-16-15(7-13)11(2)12(3)23-16/h5-7,9-10,23H,4,8H2,1-3H3,(H,20,24)(H,19,21,22)
• InChIKey: NSMTZLGYVLKJKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.675793
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1685522
• LogD (pH = 7.4): 2.1686404
• Log P: 2.1686418
• 摩尔折射率: 97.4758 cm^3
• 极化性: 36.358074 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.32
• LOG S: -3.54
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5