4-(2,6-dimethylpyridin-3-yl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrimidin-2-amine

• ChemBase编号: 439206
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C20H27N5O/c1-14-6-7-16(15(2)22-14)17-8-9-21-20(23-17)24-18-12-26-13-19(18)25-10-4-3-5-11-25/h6-9,18-19H,3-5,10-13H2,1-2H3,(H,21,23,24)/t18-,19-/m0/s1
• InChIKey: NWSQEPCLYDSLAQ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.5800295
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9880233
• LogD (pH = 7.4): 1.2543137
• Log P: 2.0494876
• 摩尔折射率: 103.2284 cm^3
• 极化性: 40.60476 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.68
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4