4-methyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 576988
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1c(N2CC(OCC2)CCNC(=O)c2c(ncnc2)C)cnn(c1=O)C
• Canonical SMILES: O=C(c1cncnc1C)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H22N6O3/c1-12-15(9-18-11-20-12)17(25)19-4-3-14-10-23(5-6-26-14)13-7-16(24)22(2)21-8-13/h7-9,11,14H,3-6,10H2,1-2H3,(H,19,25)
• InChIKey: PTZVQDJVOWGGRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}pyrimidine-5-carboxamide
• 别名: 4-methyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.247379
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4125739
• LogD (pH = 7.4): -1.412551
• Log P: -1.4125502
• 摩尔折射率: 97.4818 cm^3
• 极化性: 35.553314 Å^3
• 极化表面积: 100.02 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: 1
• Log P: -0.53
• LOG S: -2.67
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5