methyl (2S)-3-methyl-2-[(5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidin-6-yl)formamido]butanoate

• ChemBase编号: 405739
• 分子式: C21H29N5O4S
• 平均质量: 447.55106
• 单一同位素质量: 447.19402543
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2
• InChI: InChI=1S/C21H29N5O4S/c1-12(2)16(21(29)30-4)25-19(28)17-13(3)15-18(23-11-24-20(15)31-17)22-8-6-10-26-9-5-7-14(26)27/h11-12,16H,5-10H2,1-4H3,(H,25,28)(H,22,23,24)/t16-/m0/s1
• InChIKey: HWUWHBRUTBRYBG-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-[(5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidin-6-yl)formamido]butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-[(5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidin-6-yl)formamido]butanoate
• 别名: methyl N-[(5-methyl-4-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}thieno[2,3-d]pyrimidin-6-yl)carbonyl]-L-valinate

理论计算性质

JChem

• Acid pKa: 14.654425
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6917118
• LogD (pH = 7.4): 1.6932538
• Log P: 1.6932735
• 摩尔折射率: 119.7169 cm^3
• 极化性: 45.07581 Å^3
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.48
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 8