2-(pyrimidin-2-ylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 776840
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: n1(c(=O)cc(N2Cc3c(CC2)cccc3)cn1)Cc1ncccn1
• Canonical SMILES: O=c1cc(cnn1Cc1ncccn1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H17N5O/c24-18-10-16(11-21-23(18)13-17-19-7-3-8-20-17)22-9-6-14-4-1-2-5-15(14)12-22/h1-5,7-8,10-11H,6,9,12-13H2
• InChIKey: WXKXOUUUHDEVDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrimidin-2-ylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(pyrimidin-2-ylmethyl)pyridazin-3-one
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(pyrimidin-2-ylmethyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8083119
• LogD (pH = 7.4): 1.8083167
• Log P: 1.8083168
• 摩尔折射率: 93.2616 cm^3
• 极化性: 34.156075 Å^3
• 极化表面积: 61.69 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: 0
• Log P: 1.32
• LOG S: -2.66
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3