2-methyl-5-[2-(2-{[4-methyl-6-(methylamino)pyrimidin-2-yl]amino}ethyl)morpholin-4-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 447979
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1c(N2CC(OCC2)CCNc2nc(cc(n2)C)NC)cnn(c1=O)C
• Canonical SMILES: CNc1nc(NCCC2OCCN(C2)c2cnn(c(=O)c2)C)nc(c1)C
• InChI: InChI=1S/C17H25N7O2/c1-12-8-15(18-2)22-17(21-12)19-5-4-14-11-24(6-7-26-14)13-9-16(25)23(3)20-10-13/h8-10,14H,4-7,11H2,1-3H3,(H2,18,19,21,22)
• InChIKey: CEKSCXVSHOCAPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(2-{[4-methyl-6-(methylamino)pyrimidin-2-yl]amino}ethyl)morpholin-4-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[2-(2-{[4-methyl-6-(methylamino)pyrimidin-2-yl]amino}ethyl)morpholin-4-yl]pyridazin-3-one
• 别名: 2-methyl-5-[2-(2-{[4-methyl-6-(methylamino)-2-pyrimidinyl]amino}ethyl)-4-morpholinyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.1003065
• LogD (pH = 7.4): -0.9378126
• Log P: -0.26806673
• 摩尔折射率: 104.1538 cm^3
• 极化性: 36.795143 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
• Acid pKa: 16.161959

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.17
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 6