5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-(oxan-4-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 590768
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c(cnc(n1)NCC1CCOCC1)c1cnc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCC2CCOCC2)ncc1c1ccc(nc1)N
• InChI: InChI=1S/C22H25N5O/c1-15-2-4-17(5-3-15)21-19(18-6-7-20(23)24-13-18)14-26-22(27-21)25-12-16-8-10-28-11-9-16/h2-7,13-14,16H,8-12H2,1H3,(H2,23,24)(H,25,26,27)
• InChIKey: NXDJAKGFLLVPFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-(oxan-4-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-(oxan-4-ylmethyl)pyrimidin-2-amine
• 别名: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.830558
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6693294
• LogD (pH = 7.4): 3.3407507
• Log P: 3.3646681
• 摩尔折射率: 113.9542 cm^3
• 极化性: 44.65089 Å^3
• 极化表面积: 85.95 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: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.53
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 5