methyl (2S)-2-{[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}-3-methylbutanoate

• ChemBase编号: 339126
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)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)cc(cc2)OC
• InChI: InChI=1S/C22H30N4O4/c1-13(2)19(21(28)30-5)25-20(27)15-8-10-26(11-9-15)22-23-14(3)17-7-6-16(29-4)12-18(17)24-22/h6-7,12-13,15,19H,8-11H2,1-5H3,(H,25,27)/t19-/m0/s1
• InChIKey: QXSAMJMDPBOODF-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-{[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}-3-methylbutanoate
• 别名: methyl N-{[1-(7-methoxy-4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-L-valinate

理论计算性质

JChem

• Acid pKa: 12.179419
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5722916
• LogD (pH = 7.4): 2.7526872
• Log P: 2.7555723
• 摩尔折射率: 113.6738 cm^3
• 极化性: 44.811005 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.25
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 4