N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 473441
• 分子式: C19H21N7S
• 平均质量: 379.48194
• 单一同位素质量: 379.15791471
• SMILES: c12nc(cn1CCS2)CNc1nc(nc2c1CCNCC2)c1ccncc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCc1cn2c(n1)SCC2)c1ccncc1
• InChI: InChI=1S/C19H21N7S/c1-5-20-6-2-13(1)17-24-16-4-8-21-7-3-15(16)18(25-17)22-11-14-12-26-9-10-27-19(26)23-14/h1-2,5-6,12,21H,3-4,7-11H2,(H,22,24,25)
• InChIKey: JMKIXQUZWGFGOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.082245
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2099873
• LogD (pH = 7.4): 0.016962921
• Log P: 2.1289074
• 摩尔折射率: 119.6269 cm^3
• 极化性: 41.245583 Å^3
• 极化表面积: 80.55 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: 2
• Log P: 1.02
• LOG S: -1.83
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 4