2-amino-N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 626818
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1cc3c(OCCC3)cc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H21N5O2/c1-2-24-17-15(23-19(24)20)9-14(11-21-17)18(25)22-10-12-5-6-16-13(8-12)4-3-7-26-16/h5-6,8-9,11H,2-4,7,10H2,1H3,(H2,20,23)(H,22,25)
• InChIKey: GOAMHVZVBGOYQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.371712
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9350222
• LogD (pH = 7.4): 1.9702079
• Log P: 1.9706771
• 摩尔折射率: 99.5447 cm^3
• 极化性: 37.493443 Å^3
• 极化表面积: 95.06 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -4.17
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 4