N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-6-methoxypyrimidin-4-amine

• ChemBase编号: 598357
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: C(CNc1ncnc(c1)OC)(c1ncccc1)N(C)C
• Canonical SMILES: COc1ncnc(c1)NCC(c1ccccn1)N(C)C
• InChI: InChI=1S/C14H19N5O/c1-19(2)12(11-6-4-5-7-15-11)9-16-13-8-14(20-3)18-10-17-13/h4-8,10,12H,9H2,1-3H3,(H,16,17,18)
• InChIKey: BGMKAXXYYVBQKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-6-methoxypyrimidin-4-amine
• 别名: N~2~-(6-methoxypyrimidin-4-yl)-N~1~,N~1~-dimethyl-1-pyridin-2-ylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 18.44009
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39903712
• LogD (pH = 7.4): 1.153064
• Log P: 1.3726307
• 摩尔折射率: 79.7042 cm^3
• 极化性: 29.779678 Å^3
• 极化表面积: 63.17 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: 1.8
• LOG S: -0.43
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6