(3S,4S)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 361961
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(c2nc(c3c(nc(cc3)C)C)ccn2)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C19H25N5O2/c1-13-3-4-15(14(2)21-13)16-5-6-20-19(22-16)24-11-17(18(25)12-24)23-7-9-26-10-8-23/h3-6,17-18,25H,7-12H2,1-2H3/t17-,18-/m0/s1
• InChIKey: AURFWQKXHMQEHN-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[4-(2,6-dimethyl-3-pyridinyl)-2-pyrimidinyl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165077
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.42550364
• LogD (pH = 7.4): 0.9236473
• Log P: 0.9727602
• 摩尔折射率: 99.6445 cm^3
• 极化性: 39.371315 Å^3
• 极化表面积: 74.61 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: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.54
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 3