2-amino-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 516855
• 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)c1c(nc(nc1)N)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C18H21N5O/c1-4-15-10(2)13-7-12(5-6-16(13)23-15)8-20-17(24)14-9-21-18(19)22-11(14)3/h5-7,9,23H,4,8H2,1-3H3,(H,20,24)(H2,19,21,22)
• InChIKey: DACZGWMDRJOKOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.088242
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1619692
• LogD (pH = 7.4): 2.1639962
• Log P: 2.1640222
• 摩尔折射率: 96.3493 cm^3
• 极化性: 36.279537 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.88
• LOG S: -4.02
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4