1-(2-amino-4-phenylpyrimidine-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 609530
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C22H23N5O2/c1-15-7-8-18(24-13-15)22(29)9-11-27(12-10-22)20(28)17-14-25-21(23)26-19(17)16-5-3-2-4-6-16/h2-8,13-14,29H,9-12H2,1H3,(H2,23,25,26)
• InChIKey: DZOAMEGGJXCFIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-4-phenylpyrimidine-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-amino-4-phenylpyrimidine-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(2-amino-4-phenylpyrimidin-5-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.395873
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7587436
• LogD (pH = 7.4): 1.8768154
• Log P: 1.8785644
• 摩尔折射率: 111.7435 cm^3
• 极化性: 43.020275 Å^3
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.42
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 3