2-methyl-5-[2-(2-{[4-(methylamino)pyrimidin-2-yl]amino}ethyl)morpholin-4-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 675580
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1c(N2CC(OCC2)CCNc2nc(ccn2)NC)cnn(c1=O)C
• Canonical SMILES: CNc1ccnc(n1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H23N7O2/c1-17-14-4-6-19-16(21-14)18-5-3-13-11-23(7-8-25-13)12-9-15(24)22(2)20-10-12/h4,6,9-10,13H,3,5,7-8,11H2,1-2H3,(H2,17,18,19,21)
• InChIKey: RZSLDOVZUYGMJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(2-{[4-(methylamino)pyrimidin-2-yl]amino}ethyl)morpholin-4-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[2-(2-{[4-(methylamino)pyrimidin-2-yl]amino}ethyl)morpholin-4-yl]pyridazin-3-one
• 别名: 2-methyl-5-[2-(2-{[4-(methylamino)-2-pyrimidinyl]amino}ethyl)-4-morpholinyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.989038
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.7005333
• LogD (pH = 7.4): -0.62712777
• Log P: -0.39943692
• 摩尔折射率: 99.5623 cm^3
• 极化性: 35.038227 Å^3
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.67
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 6