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

• ChemBase编号: 684392
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c12nc(cn1ccs2)CNc1nc(nc2c1CCNCC2)CC
• Canonical SMILES: CCc1nc(NCc2cn3c(n2)scc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H20N6S/c1-2-14-20-13-4-6-17-5-3-12(13)15(21-14)18-9-11-10-22-7-8-23-16(22)19-11/h7-8,10,17H,2-6,9H2,1H3,(H,18,20,21)
• InChIKey: LHOANFLSFKXOAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.32805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2706895
• LogD (pH = 7.4): -0.04218139
• Log P: 2.084726
• 摩尔折射率: 104.7605 cm^3
• 极化性: 34.377686 Å^3
• 极化表面积: 67.14 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: 2.54
• LOG S: -2.76
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 4