4-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 526346
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nc(ccn1)C)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: Cc1ccnc(n1)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C16H21N5O/c1-13-2-7-18-16(20-13)19-12-15(14-3-5-17-6-4-14)21-8-10-22-11-9-21/h2-7,15H,8-12H2,1H3,(H,18,19,20)
• InChIKey: FNKBVHKXXFMEKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidin-2-amine
• 别名: 4-methyl-N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.099198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.057175837
• LogD (pH = 7.4): 0.68136734
• Log P: 0.6993816
• 摩尔折射率: 86.6731 cm^3
• 极化性: 32.673008 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: 0.46
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5