(3S)-3-{[5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino}azepan-2-one

• ChemBase编号: 737543
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(c(c2c(s1)ncnc2N[C@@H]1C(=O)NCCCC1)C)C(=O)N1CCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1ncnc2c1c(C)c(s2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H23N5O2S/c1-11-13-15(22-12-6-2-3-7-19-16(12)24)20-10-21-17(13)26-14(11)18(25)23-8-4-5-9-23/h10,12H,2-9H2,1H3,(H,19,24)(H,20,21,22)/t12-/m0/s1
• InChIKey: YUNXUIXAZKUTKP-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{[5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino}azepan-2-one
• IUPAC传统名: (3S)-3-{[5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]amino}azepan-2-one
• 别名: (3S)-3-{[5-methyl-6-(1-pyrrolidinylcarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-azepanone

理论计算性质

JChem

• Acid pKa: 13.411856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6659248
• LogD (pH = 7.4): 1.667132
• Log P: 1.6671479
• 摩尔折射率: 102.4512 cm^3
• 极化性: 38.020298 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.19
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3