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

• ChemBase编号: 865579
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: Cc1nc(C)ccc1c1ccnc(n1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C19H25N5O/c1-13-5-6-15(14(2)21-13)16-7-8-20-19(22-16)23-17-11-25-12-18(17)24-9-3-4-10-24/h5-8,17-18H,3-4,9-12H2,1-2H3,(H,20,22,23)/t17-,18-/m0/s1
• InChIKey: XZPCFUDTNWDMPV-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.580057
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.541657
• LogD (pH = 7.4): 0.7027688
• Log P: 1.6049188
• 摩尔折射率: 98.6274 cm^3
• 极化性: 38.760487 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: 2.85
• LOG S: -3.1
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4