2-[2-methyl-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 565560
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(c(c(c2c1cccc2)CNCc1ncc(nc1)C)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCc1cnc(cn1)C
• InChI: InChI=1S/C18H21N5O/c1-12-7-22-14(9-21-12)8-20-10-16-13(2)23(11-18(19)24)17-6-4-3-5-15(16)17/h3-7,9,20H,8,10-11H2,1-2H3,(H2,19,24)
• InChIKey: WNXVSHVTAPGTQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)indol-1-yl]acetamide
• 别名: 2-[2-methyl-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.916636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0508327
• LogD (pH = 7.4): -0.3363121
• Log P: 0.22660504
• 摩尔折射率: 92.7138 cm^3
• 极化性: 36.96408 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.1
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6