N4-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 337245
• 分子式: C15H19N7S
• 平均质量: 329.42326
• 单一同位素质量: 329.14226464
• SMILES: c12nc(cn1ccs2)C(Nc1nc(nc2c1CCNCC2)N)C
• Canonical SMILES: Nc1nc(NC(c2cn3c(n2)scc3)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H19N7S/c1-9(12-8-22-6-7-23-15(22)20-12)18-13-10-2-4-17-5-3-11(10)19-14(16)21-13/h6-9,17H,2-5H2,1H3,(H3,16,18,19,21)
• InChIKey: MOVCGYLAZGNINQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.367281
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5858958
• LogD (pH = 7.4): -1.0979173
• Log P: 1.0782673
• 摩尔折射率: 104.6495 cm^3
• 极化性: 33.768894 Å^3
• 极化表面积: 93.16 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: 4
• 质子供体: 3
• Log P: 2.19
• LOG S: -2.46
• 极化表面积: 93.16 Å^2
• 可自由旋转的化学键: 3