2-methyl-5-{2-[2-({5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]morpholin-4-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 656501
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1c(N2CC(OCC2)CCNc2c3c(ncn2)CNCC3)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCOC(C1)CCNc1ncnc2c1CCNC2
• InChI: InChI=1S/C18H25N7O2/c1-24-17(26)8-13(9-23-24)25-6-7-27-14(11-25)2-5-20-18-15-3-4-19-10-16(15)21-12-22-18/h8-9,12,14,19H,2-7,10-11H2,1H3,(H,20,21,22)
• InChIKey: AKPXEFNQFSOCJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{2-[2-({5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]morpholin-4-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[2-(2-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-ylamino}ethyl)morpholin-4-yl]pyridazin-3-one
• 别名: 2-methyl-5-{2-[2-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-ylamino)ethyl]morpholin-4-yl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.159467
• LogD (pH = 7.4): -1.4429955
• Log P: -0.8712918
• 摩尔折射率: 105.4579 cm^3
• 极化性: 38.282257 Å^3
• 极化表面积: 94.98 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: 2
• Log P: -0.45
• LOG S: -2.83
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5