2-methyl-N-(2-methylpropyl)-3-{[(pyrimidin-4-ylmethyl)carbamoyl]amino}benzamide

• ChemBase编号: 657613
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C(=O)(Nc1c(c(C(=O)NCC(C)C)ccc1)C)NCc1ncncc1
• Canonical SMILES: CC(CNC(=O)c1cccc(c1C)NC(=O)NCc1ccncn1)C
• InChI: InChI=1S/C18H23N5O2/c1-12(2)9-20-17(24)15-5-4-6-16(13(15)3)23-18(25)21-10-14-7-8-19-11-22-14/h4-8,11-12H,9-10H2,1-3H3,(H,20,24)(H2,21,23,25)
• InChIKey: GDUQZFBBKNSFRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-methylpropyl)-3-{[(pyrimidin-4-ylmethyl)carbamoyl]amino}benzamide
• IUPAC传统名: 2-methyl-N-(2-methylpropyl)-3-{[(pyrimidin-4-ylmethyl)carbamoyl]amino}benzamide
• 别名: N-isobutyl-2-methyl-3-({[(pyrimidin-4-ylmethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.386673
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.815539
• LogD (pH = 7.4): 1.8155615
• Log P: 1.8155622
• 摩尔折射率: 98.0096 cm^3
• 极化性: 36.12163 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: 1.2
• LOG S: -2.71
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6