N-[1-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 551917
• 分子式: C23H24N6O4
• 平均质量: 448.47446
• 单一同位素质量: 448.18590328
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C23H24N6O4/c1-14-17-4-2-3-5-18(17)28-21(26-14)10-24-22(30)12-29-11-16(9-25-29)27-23(31)15-6-7-19-20(8-15)33-13-32-19/h6-9,11H,2-5,10,12-13H2,1H3,(H,24,30)(H,27,31)
• InChIKey: YFECOLVRKUQXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[1-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[1-(2-{[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.143199
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7962512
• LogD (pH = 7.4): 1.7963958
• Log P: 1.796405
• 摩尔折射率: 131.5028 cm^3
• 极化性: 45.062374 Å^3
• 极化表面积: 120.26 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: 8
• 质子供体: 2
• Log P: 1.42
• LOG S: -4.92
• 极化表面积: 120.26 Å^2
• 可自由旋转的化学键: 6