2-{2-[(2-amino-6-methylpyrimidin-4-yl)amino]ethyl}-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 757885
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNc1nc(nc(c1)C)N
• Canonical SMILES: Cc1cc(NCCn2nc(ccc2=O)c2ccccc2)nc(n1)N
• InChI: InChI=1S/C17H18N6O/c1-12-11-15(21-17(18)20-12)19-9-10-23-16(24)8-7-14(22-23)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H3,18,19,20,21)
• InChIKey: MQXBXWYAAAQQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2-amino-6-methylpyrimidin-4-yl)amino]ethyl}-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(2-amino-6-methylpyrimidin-4-yl)amino]ethyl}-6-phenylpyridazin-3-one
• 别名: 2-{2-[(2-amino-6-methylpyrimidin-4-yl)amino]ethyl}-6-phenylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 17.047125
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3512859
• LogD (pH = 7.4): 0.72047406
• Log P: 1.5102351
• 摩尔折射率: 96.0986 cm^3
• 极化性: 34.179756 Å^3
• 极化表面积: 96.5 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.95
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5