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

• ChemBase编号: 562962
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c12nc(cn1ccs2)C(Nc1nc(nc2c1CCNCC2)C)C
• Canonical SMILES: Cc1nc(NC(c2cn3c(n2)scc3)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H20N6S/c1-10(14-9-22-7-8-23-16(22)21-14)18-15-12-3-5-17-6-4-13(12)19-11(2)20-15/h7-10,17H,3-6H2,1-2H3,(H,18,19,20)
• InChIKey: GHSGWLDCQPJZSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.72118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4167206
• LogD (pH = 7.4): -0.16898903
• Log P: 1.9602519
• 摩尔折射率: 104.6275 cm^3
• 极化性: 34.377743 Å^3
• 极化表面积: 67.14 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: 2
• Log P: 2.36
• LOG S: -2.6
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 3