1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-N-[(3R)-pyrrolidin-3-yl]piperidin-4-amine

• ChemBase编号: 612055
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CCC(N[C@@H]2CCNC2)CC1
• Canonical SMILES: Cc1c(ncnc1N1CCC(CC1)N[C@H]1CNCC1)Oc1cccnc1C
• InChI: InChI=1S/C20H28N6O/c1-14-19(23-13-24-20(14)27-18-4-3-8-22-15(18)2)26-10-6-16(7-11-26)25-17-5-9-21-12-17/h3-4,8,13,16-17,21,25H,5-7,9-12H2,1-2H3/t17-/m1/s1
• InChIKey: QPHNQFNUAJVVSW-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-N-[(3R)-pyrrolidin-3-yl]piperidin-4-amine
• IUPAC传统名: 1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-N-[(3R)-pyrrolidin-3-yl]piperidin-4-amine
• 别名: 1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-N-[(3R)-pyrrolidin-3-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5789702
• LogD (pH = 7.4): -1.5093713
• Log P: 1.5016574
• 摩尔折射率: 106.9419 cm^3
• 极化性: 40.808037 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.83
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5