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

• ChemBase编号: 413842
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1n(c(cc1C)C)CCCN(c1nc(c2ccncc2)ccn1)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(c1nccc(n1)c1ccncc1)C
• InChI: InChI=1S/C18H22N6/c1-14-13-15(2)24(22-14)12-4-11-23(3)18-20-10-7-17(21-18)16-5-8-19-9-6-16/h5-10,13H,4,11-12H2,1-3H3
• InChIKey: DOLMMWNBIXSOSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.46
• 极化表面积: 59.73 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2488313
• LogD (pH = 7.4): 2.2721379
• Log P: 2.2724407
• 摩尔折射率: 107.3032 cm^3
• 极化性: 36.95394 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6