2-chloro-N-(propan-2-yl)-4-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)benzamide

• ChemBase编号: 371098
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c1(C(=O)NC(C)C)c(cc(NC(=O)NC(Cc2nccnc2)C)cc1)Cl
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)Nc1ccc(c(c1)Cl)C(=O)NC(C)C
• InChI: InChI=1S/C18H22ClN5O2/c1-11(2)22-17(25)15-5-4-13(9-16(15)19)24-18(26)23-12(3)8-14-10-20-6-7-21-14/h4-7,9-12H,8H2,1-3H3,(H,22,25)(H2,23,24,26)
• InChIKey: JXGWVCWIRYTEPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(propan-2-yl)-4-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-chloro-N-isopropyl-4-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)benzamide
• 别名: 2-chloro-N-isopropyl-4-({[(1-methyl-2-pyrazin-2-ylethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 12.6996565
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5770142
• LogD (pH = 7.4): 1.5770166
• Log P: 1.5770186
• 摩尔折射率: 101.3365 cm^3
• 极化性: 38.11288 Å^3
• 极化表面积: 96.01 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: 3
• Log P: 1.74
• LOG S: -3.43
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6