(2R)-2-amino-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(1H-indol-3-yl)propanamide

• ChemBase编号: 822101
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N
• Canonical SMILES: O=C([C@@H](Cc1c[nH]c2c1cccc2)N)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H21N5O/c19-14(9-12-10-20-15-6-2-1-5-13(12)15)18(24)22-17-11-21-16-7-3-4-8-23(16)17/h1-2,5-6,10-11,14,20H,3-4,7-9,19H2,(H,22,24)/t14-/m1/s1
• InChIKey: WDZMVYCPZAZWBM-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(1H-indol-3-yl)propanamide
• IUPAC传统名: (2R)-2-amino-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(1H-indol-3-yl)propanamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-D-tryptophanamide

理论计算性质

JChem

• Acid pKa: 13.346681
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4211993
• LogD (pH = 7.4): 0.91631794
• Log P: 1.5998124
• 摩尔折射率: 93.5219 cm^3
• 极化性: 36.671917 Å^3
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.81
• LOG S: -2.25
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 4