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

• ChemBase编号: 703781
• 分子式: C21H31N5O3S
• 平均质量: 433.56754
• 单一同位素质量: 433.21476088
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)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(NCCN1CCCCC1)ncn2
• InChI: InChI=1S/C21H31N5O3S/c1-13(2)16(21(28)29-4)25-19(27)17-14(3)15-18(23-12-24-20(15)30-17)22-8-11-26-9-6-5-7-10-26/h12-13,16H,5-11H2,1-4H3,(H,25,27)(H,22,23,24)/t16-/m0/s1
• InChIKey: PNDMFCPJKQVCOB-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.65417
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.027001897
• LogD (pH = 7.4): 1.7425559
• Log P: 3.0297825
• 摩尔折射率: 119.827 cm^3
• 极化性: 45.340584 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.16
• LOG S: -4.62
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7