2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide

• ChemBase编号: 329161
• 分子式: C25H29FN6O2
• 平均质量: 464.5351632
• 单一同位素质量: 464.23360242
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)COc1nnc(N(Cc2ccc(F)cc2)C)cc1
• Canonical SMILES: O=C(COc1ccc(nn1)N(Cc1ccc(cc1)F)C)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C25H29FN6O2/c1-17-20-5-3-4-6-21(20)29-22(28-17)13-14-27-24(33)16-34-25-12-11-23(30-31-25)32(2)15-18-7-9-19(26)10-8-18/h7-12H,3-6,13-16H2,1-2H3,(H,27,33)
• InChIKey: UEQUEDRKAFESDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• 别名: 2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.576668
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.659177
• LogD (pH = 7.4): 3.660101
• Log P: 3.6601129
• 摩尔折射率: 130.0526 cm^3
• 极化性: 47.95408 Å^3
• 极化表面积: 93.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.28
• LOG S: -6.74
• 极化表面积: 93.13 Å^2
• 可自由旋转的化学键: 9