N2,N2,5,6-tetramethyl-N4-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 406481
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1c(nc(c(c1NCC(N1CCOCC1)c1ncccc1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCC(c1ccccn1)N1CCOCC1)N(C)C
• InChI: InChI=1S/C19H28N6O/c1-14-15(2)22-19(24(3)4)23-18(14)21-13-17(16-7-5-6-8-20-16)25-9-11-26-12-10-25/h5-8,17H,9-13H2,1-4H3,(H,21,22,23)
• InChIKey: MRWYBVDQNIZGOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,5,6-tetramethyl-N4-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,5,6-tetramethyl-N4-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,5,6-tetramethyl-N~4~-(2-morpholin-4-yl-2-pyridin-2-ylethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.925657
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.25841415
• LogD (pH = 7.4): 1.758177
• Log P: 2.1489656
• 摩尔折射率: 106.0093 cm^3
• 极化性: 39.2571 Å^3
• 极化表面积: 66.41 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -1.65
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 6