3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide

• ChemBase编号: 469991
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(nc(nc1C)C)CC(C(=O)NCc1cc(N2CCOCC2)ncn1)C
• Canonical SMILES: CC(C(=O)NCc1ncnc(c1)N1CCOCC1)Cn1nc(nc1C)C
• InChI: InChI=1S/C17H25N7O2/c1-12(10-24-14(3)21-13(2)22-24)17(25)18-9-15-8-16(20-11-19-15)23-4-6-26-7-5-23/h8,11-12H,4-7,9-10H2,1-3H3,(H,18,25)
• InChIKey: YQZRSIFQRLKOLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• 别名: 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.712669
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4699357
• LogD (pH = 7.4): 0.49553072
• Log P: 0.49586672
• 摩尔折射率: 109.8493 cm^3
• 极化性: 36.525223 Å^3
• 极化表面积: 98.06 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: 6
• 质子供体: 1
• Log P: -1.78
• LOG S: -1.61
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6