2-amino-3-ethyl-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 772004
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1n[nH]c(=O)c3c1cccc3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H17N7O2/c1-2-25-15-13(22-18(25)19)7-10(8-20-15)16(26)21-9-14-11-5-3-4-6-12(11)17(27)24-23-14/h3-8H,2,9H2,1H3,(H2,19,22)(H,21,26)(H,24,27)
• InChIKey: VORQIUBMRVPEOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[(4-oxo-3H-phthalazin-1-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.03464
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.42012691
• LogD (pH = 7.4): 0.4552229
• Log P: 0.4557812
• 摩尔折射率: 99.9955 cm^3
• 极化性: 36.79442 Å^3
• 极化表面积: 127.29 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: 3
• Log P: -0.16
• LOG S: -3.08
• 极化表面积: 131.58 Å^2
• 可自由旋转的化学键: 4