methyl (2S)-2-{[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]formamido}-3-methylbutanoate

• ChemBase编号: 326364
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)N[C@H](C(=O)OC)C(C)C)CC1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C22H30N4O3/c1-13(2)19(21(28)29-5)25-20(27)16-8-10-26(11-9-16)22-23-15(4)17-12-14(3)6-7-18(17)24-22/h6-7,12-13,16,19H,8-11H2,1-5H3,(H,25,27)/t19-/m0/s1
• InChIKey: JNKYRFPLLJBEQT-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]formamido}-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-{[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]formamido}-3-methylbutanoate
• 别名: methyl N-{[1-(4,6-dimethyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-L-valinate

理论计算性质

JChem

• Acid pKa: 12.288844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3728726
• LogD (pH = 7.4): 3.4259384
• Log P: 3.4266648
• 摩尔折射率: 112.2518 cm^3
• 极化性: 44.05277 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.99
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4