N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 646106
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c1(c(n(nc1)CCC)C)c1nc(N(Cc2nonc2C)C)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)N(Cc1nonc1C)C
• InChI: InChI=1S/C16H21N7O/c1-5-8-23-12(3)13(9-18-23)14-6-7-17-16(19-14)22(4)10-15-11(2)20-24-21-15/h6-7,9H,5,8,10H2,1-4H3
• InChIKey: YZJCULMAWFCDQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9007909
• LogD (pH = 7.4): 1.902531
• Log P: 1.9025532
• 摩尔折射率: 104.2393 cm^3
• 极化性: 34.806316 Å^3
• 极化表面积: 85.76 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: 0
• Log P: 2.04
• LOG S: -3.33
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6