N4,N4,5-trimethyl-N2-[1-(pyridin-3-yl)propan-2-yl]pyrimidine-2,4-diamine

• ChemBase编号: 709425
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: n1c(c(cnc1NC(Cc1cnccc1)C)C)N(C)C
• Canonical SMILES: CC(Nc1ncc(c(n1)N(C)C)C)Cc1cccnc1
• InChI: InChI=1S/C15H21N5/c1-11-9-17-15(19-14(11)20(3)4)18-12(2)8-13-6-5-7-16-10-13/h5-7,9-10,12H,8H2,1-4H3,(H,17,18,19)
• InChIKey: ZLYPJMFRASIINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-[1-(pyridin-3-yl)propan-2-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-[1-(pyridin-3-yl)propan-2-yl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-(1-methyl-2-pyridin-3-ylethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.053923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.214409
• LogD (pH = 7.4): 2.5046444
• Log P: 2.6292593
• 摩尔折射率: 84.2749 cm^3
• 极化性: 30.40245 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.28
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5