6-(1-methyl-1H-imidazol-2-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyridazin-3-amine

• ChemBase编号: 647765
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(c2nnc(NCCc3nc4c(c(n3)C)CCCC4)cc2)n(ccn1)C
• Canonical SMILES: Cc1nc(CCNc2ccc(nn2)c2nccn2C)nc2c1CCCC2
• InChI: InChI=1S/C19H23N7/c1-13-14-5-3-4-6-15(14)23-18(22-13)9-10-20-17-8-7-16(24-25-17)19-21-11-12-26(19)2/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,20,25)
• InChIKey: DDYMTLXUVZDCOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methyl-1H-imidazol-2-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyridazin-3-amine
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: 6-(1-methyl-1H-imidazol-2-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.411564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2549198
• LogD (pH = 7.4): 2.2613986
• Log P: 2.2614815
• 摩尔折射率: 113.9897 cm^3
• 极化性: 38.189312 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.66
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5