5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 741772
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(c(cnc(n1)NCCN1CCOCC1)c1cnc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCCN2CCOCC2)ncc1c1ccc(nc1)N
• InChI: InChI=1S/C22H26N6O/c1-16-2-4-17(5-3-16)21-19(18-6-7-20(23)25-14-18)15-26-22(27-21)24-8-9-28-10-12-29-13-11-28/h2-7,14-15H,8-13H2,1H3,(H2,23,25)(H,24,26,27)
• InChIKey: ZRQJHSFBCLILAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• 别名: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.34453
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1093082
• LogD (pH = 7.4): 2.6776445
• Log P: 2.7430253
• 摩尔折射率: 117.7543 cm^3
• 极化性: 46.170826 Å^3
• 极化表面积: 89.19 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: 2
• Log P: 3.0
• LOG S: -3.6
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 6