2-amino-3-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 409613
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1noc3c1CCCC3)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C18H22N6O2/c1-3-24-16-13(21-18(24)19)8-11(9-20-16)17(25)23(2)10-14-12-6-4-5-7-15(12)26-22-14/h8-9H,3-7,10H2,1-2H3,(H2,19,21)
• InChIKey: QLHIMSUNYBTFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4943283
• LogD (pH = 7.4): 1.529464
• Log P: 1.5299324
• 摩尔折射率: 98.5011 cm^3
• 极化性: 36.436638 Å^3
• 极化表面积: 103.07 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: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -3.08
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 4