N,N-dimethyl-6-(3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidin-4-amine

• ChemBase编号: 406428
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1n(Cc2nnc(o2)C)ccc1c1cc(c2cc(ncn2)N(C)C)ccc1
• Canonical SMILES: Cc1nnc(o1)Cn1ccc(n1)c1cccc(c1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C19H19N7O/c1-13-22-23-19(27-13)11-26-8-7-16(24-26)14-5-4-6-15(9-14)17-10-18(25(2)3)21-12-20-17/h4-10,12H,11H2,1-3H3
• InChIKey: SDBOMXCKKOQRER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-6-(3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-3-yl}phenyl)pyrimidin-4-amine
• 别名: N,N-dimethyl-6-(3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0754826
• LogD (pH = 7.4): 2.1473923
• Log P: 2.1483922
• 摩尔折射率: 115.2021 cm^3
• 极化性: 40.290653 Å^3
• 极化表面积: 85.76 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: 0
• Log P: 1.24
• LOG S: -2.9
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5