2-[(3,4-dimethoxypyridin-2-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 560090
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1ccnc(c1OC)Cn1ncc(cc1=O)N1CCCN(CC1)C
• InChI: InChI=1S/C18H25N5O3/c1-21-7-4-8-22(10-9-21)14-11-17(24)23(20-12-14)13-15-18(26-3)16(25-2)5-6-19-15/h5-6,11-12H,4,7-10,13H2,1-3H3
• InChIKey: ORRKVAYXWRSOFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxypyridin-2-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(3,4-dimethoxypyridin-2-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 2-[(3,4-dimethoxypyridin-2-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.545019
• LogD (pH = 7.4): -1.7011251
• Log P: -0.21766423
• 摩尔折射率: 100.3272 cm^3
• 极化性: 37.645638 Å^3
• 极化表面积: 70.5 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: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.35
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5