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

• ChemBase编号: 643895
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c1(c2nnc(NCc3nc4c(c(n3)C)CCCC4)cc2)n(ccn1)C
• Canonical SMILES: Cc1nc(CNc2ccc(nn2)c2nccn2C)nc2c1CCCC2
• InChI: InChI=1S/C18H21N7/c1-12-13-5-3-4-6-14(13)22-17(21-12)11-20-16-8-7-15(23-24-16)18-19-9-10-25(18)2/h7-10H,3-6,11H2,1-2H3,(H,20,24)
• InChIKey: ZIQYWCAIQFIACZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.283765
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.068555
• LogD (pH = 7.4): 2.0706742
• Log P: 2.0707011
• 摩尔折射率: 109.2903 cm^3
• 极化性: 36.423386 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4