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

• ChemBase编号: 593731
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: n1(c(nc2c1ncc(C(=O)N(C1CCSCC1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(C1CCSCC1)C
• InChI: InChI=1S/C15H21N5OS/c1-3-20-13-12(18-15(20)16)8-10(9-17-13)14(21)19(2)11-4-6-22-7-5-11/h8-9,11H,3-7H2,1-2H3,(H2,16,18)
• InChIKey: LBUBUFVLFMNEGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.960148
• LogD (pH = 7.4): 0.9952859
• Log P: 0.99575436
• 摩尔折射率: 89.9081 cm^3
• 极化性: 34.050568 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.38
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3