3-(2-amino-4-{[(5-methoxy-1H-indol-2-yl)methyl]amino}-6-methylpyrimidin-5-yl)propanoic acid

• ChemBase编号: 397577
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNc1nc(N)nc(c1CCC(=O)O)C
• InChI: InChI=1S/C18H21N5O3/c1-10-14(4-6-16(24)25)17(23-18(19)21-10)20-9-12-7-11-8-13(26-2)3-5-15(11)22-12/h3,5,7-8,22H,4,6,9H2,1-2H3,(H,24,25)(H3,19,20,21,23)
• InChIKey: WJSBGWCJBVIAHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-4-{[(5-methoxy-1H-indol-2-yl)methyl]amino}-6-methylpyrimidin-5-yl)propanoic acid
• IUPAC传统名: 3-(2-amino-4-{[(5-methoxy-1H-indol-2-yl)methyl]amino}-6-methylpyrimidin-5-yl)propanoic acid
• 别名: 3-(2-amino-4-{[(5-methoxy-1H-indol-2-yl)methyl]amino}-6-methylpyrimidin-5-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.15616
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.38092363
• LogD (pH = 7.4): -0.493542
• Log P: -0.39224714
• 摩尔折射率: 100.4159 cm^3
• 极化性: 37.767124 Å^3
• 极化表面积: 126.15 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: 5
• 质子供体: 4
• Log P: 2.11
• LOG S: -3.02
• 极化表面积: 126.15 Å^2
• 可自由旋转的化学键: 7