(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanamide

• ChemBase编号: 714142
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)[C@H](Cc1ccc(cc1)O)N
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)NCCc1nc(C)c2c(n1)CCCC2)N
• InChI: InChI=1S/C20H26N4O2/c1-13-16-4-2-3-5-18(16)24-19(23-13)10-11-22-20(26)17(21)12-14-6-8-15(25)9-7-14/h6-9,17,25H,2-5,10-12,21H2,1H3,(H,22,26)/t17-/m0/s1
• InChIKey: MROHVBWUSVTBMP-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanamide
• IUPAC传统名: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.518631
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2540993
• LogD (pH = 7.4): 1.4720982
• Log P: 2.0374131
• 摩尔折射率: 100.953 cm^3
• 极化性: 38.923046 Å^3
• 极化表面积: 101.13 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: 3
• Log P: 1.8
• LOG S: -2.74
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 6