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

• ChemBase编号: 546290
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(c2nc(c3c(nc(cc3)C)C)ccn2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C19H25N5O/c1-13-5-6-15(14(2)21-13)16-7-8-20-19(22-16)24-11-17(18(25)12-24)23-9-3-4-10-23/h5-8,17-18,25H,3-4,9-12H2,1-2H3/t17-,18-/m0/s1
• InChIKey: ABXKORMBIYCYBX-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-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.16537
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8885645
• LogD (pH = 7.4): 0.29581055
• Log P: 1.597058
• 摩尔折射率: 98.111 cm^3
• 极化性: 38.686356 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.36
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3