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

• ChemBase编号: 573618
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(c(nn(c1)C)C)c1nc(NC(c2cnccc2)CC(C)(C)C)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NC(c1cccnc1)CC(C)(C)C)C
• InChI: InChI=1S/C20H26N6/c1-14-16(13-26(5)25-14)17-8-10-22-19(23-17)24-18(11-20(2,3)4)15-7-6-9-21-12-15/h6-10,12-13,18H,11H2,1-5H3,(H,22,23,24)
• InChIKey: WSCLGWHXYHKEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(3,3-dimethyl-1-pyridin-3-ylbutyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.9683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2002108
• LogD (pH = 7.4): 3.2701554
• Log P: 3.2711384
• 摩尔折射率: 116.1444 cm^3
• 极化性: 40.727333 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.02
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6