methyl (2S)-2-{[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino}-3-methylbutanoate

• ChemBase编号: 346384
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(nc(c2c(n1)ccc(c2)OC)C)N1CCC(N[C@H](C(=O)OC)C(C)C)CC1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)OC
• InChI: InChI=1S/C21H30N4O3/c1-13(2)19(20(26)28-5)23-15-8-10-25(11-9-15)21-22-14(3)17-12-16(27-4)6-7-18(17)24-21/h6-7,12-13,15,19,23H,8-11H2,1-5H3/t19-/m0/s1
• InChIKey: MQMPAOISMCHUNC-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino}-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-{[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino}-3-methylbutanoate
• 别名: methyl N-[1-(6-methoxy-4-methyl-2-quinazolinyl)-4-piperidinyl]-L-valinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3946357
• LogD (pH = 7.4): 2.7744348
• Log P: 2.9094863
• 摩尔折射率: 108.7294 cm^3
• 极化性: 43.282635 Å^3
• 极化表面积: 76.58 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: 3.79
• LOG S: -4.94
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4