N2-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 522908
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1c(c(cnc1NCC(c1ncccc1)N(C)C)C)N(C)C
• Canonical SMILES: CN(C(c1ccccn1)CNc1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C16H24N6/c1-12-10-18-16(20-15(12)22(4)5)19-11-14(21(2)3)13-8-6-7-9-17-13/h6-10,14H,11H2,1-5H3,(H,18,19,20)
• InChIKey: VYLQPKXMCHSAAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.676741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10597733
• LogD (pH = 7.4): 2.0073817
• Log P: 2.2360957
• 摩尔折射率: 92.3433 cm^3
• 极化性: 33.846268 Å^3
• 极化表面积: 57.18 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: 2.25
• LOG S: -1.01
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6