4-(5-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-yl)morpholine

• ChemBase编号: 639691
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(c(n(nc1C)CC)C)Cn1c(c2cnc(nc2)N2CCOCC2)ncc1
• Canonical SMILES: CCn1nc(c(c1C)Cn1ccnc1c1cnc(nc1)N1CCOCC1)C
• InChI: InChI=1S/C19H25N7O/c1-4-26-15(3)17(14(2)23-26)13-25-6-5-20-18(25)16-11-21-19(22-12-16)24-7-9-27-10-8-24/h5-6,11-12H,4,7-10,13H2,1-3H3
• InChIKey: QDQWKMFOOFJRPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(5-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl}pyrimidin-2-yl)morpholine
• 别名: 4-(5-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1794208
• LogD (pH = 7.4): 1.5783297
• Log P: 1.5881138
• 摩尔折射率: 127.1303 cm^3
• 极化性: 39.387085 Å^3
• 极化表面积: 73.89 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: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 5