methyl (2S)-3-methyl-2-{[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]formamido}butanoate

• ChemBase编号: 476823
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(nc2c(c(n1)C)cc(c(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)cc(c(c2)C)C
• InChI: InChI=1S/C23H32N4O3/c1-13(2)20(22(29)30-6)26-21(28)17-7-9-27(10-8-17)23-24-16(5)18-11-14(3)15(4)12-19(18)25-23/h11-13,17,20H,7-10H2,1-6H3,(H,26,28)/t20-/m0/s1
• InChIKey: XIRRPNYNDUFVKK-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-{[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]formamido}butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-{[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]formamido}butanoate
• 别名: methyl N-{[1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-L-valinate

理论计算性质

JChem

• Acid pKa: 12.290207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7355547
• LogD (pH = 7.4): 3.936782
• Log P: 3.9400864
• 摩尔折射率: 117.293 cm^3
• 极化性: 45.81471 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: 3.96
• LOG S: -6.44
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4