2-fluoro-N-methyl-5-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}amino)benzamide

• ChemBase编号: 646632
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NCc2nc3c(c(n2)C)CCCC3)c1)F
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H22FN5O2/c1-11-13-5-3-4-6-16(13)25-17(23-11)10-22-19(27)24-12-7-8-15(20)14(9-12)18(26)21-2/h7-9H,3-6,10H2,1-2H3,(H,21,26)(H2,22,24,27)
• InChIKey: PYWGZJVMIOQJCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-5-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-fluoro-N-methyl-5-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}amino)benzamide
• 别名: 2-fluoro-N-methyl-5-[({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.74505
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.194285
• LogD (pH = 7.4): 2.194418
• Log P: 2.1944215
• 摩尔折射率: 101.1234 cm^3
• 极化性: 36.802 Å^3
• 极化表面积: 96.01 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: 4
• 质子供体: 3
• Log P: 2.14
• LOG S: -3.73
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 4