4-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 794757
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C(=O)(Nc1ccc(C(=O)NCC2OCCC2)cc1)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCc1cnc(cn1)C
• InChI: InChI=1S/C19H23N5O3/c1-13-9-21-16(10-20-13)11-23-19(26)24-15-6-4-14(5-7-15)18(25)22-12-17-3-2-8-27-17/h4-7,9-10,17H,2-3,8,11-12H2,1H3,(H,22,25)(H2,23,24,26)
• InChIKey: WRBYZKOSINODQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-[({[(5-methylpyrazin-2-yl)methyl]amino}carbonyl)amino]-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.944061
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.09594708
• LogD (pH = 7.4): 0.09596106
• Log P: 0.09596243
• 摩尔折射率: 101.0923 cm^3
• 极化性: 37.94952 Å^3
• 极化表面积: 105.24 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: 5
• 质子供体: 3
• Log P: -0.07
• LOG S: -3.14
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6