2-({3-amino-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl}methyl)-5-(dimethylamino)-2,3-dihydropyridazin-3-one

• ChemBase编号: 607949
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c12c(sc3c2CCCC3)nc(nc1N)Cn1c(=O)cc(cn1)N(C)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1nc(N)c2c(n1)sc1c2CCCC1)C
• InChI: InChI=1S/C17H20N6OS/c1-22(2)10-7-14(24)23(19-8-10)9-13-20-16(18)15-11-5-3-4-6-12(11)25-17(15)21-13/h7-8H,3-6,9H2,1-2H3,(H2,18,20,21)
• InChIKey: RAIFOBCNAYYBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-amino-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-5-yl}methyl)-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-({3-amino-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-5-yl}methyl)-5-(dimethylamino)pyridazin-3-one
• 别名: 2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl]-5-(dimethylamino)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6515923
• LogD (pH = 7.4): 2.6526923
• Log P: 2.6527064
• 摩尔折射率: 101.0663 cm^3
• 极化性: 36.683426 Å^3
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.62
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3