[(3R,4R)-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 327787
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(c2c(c(ncn2)Oc2c(nccc2)C)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C21H29N5O2/c1-15-20(23-14-24-21(15)28-19-6-5-7-22-16(19)2)26-11-17(18(12-26)13-27)10-25-8-3-4-9-25/h5-7,14,17-18,27H,3-4,8-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: PFJJSSPUBUXELI-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8905054
• LogD (pH = 7.4): -0.27716964
• Log P: 1.734144
• 摩尔折射率: 110.9063 cm^3
• 极化性: 41.74629 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.19
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 6