2-(ethoxymethyl)-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: 736638
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c12nc(cn1ccs2)CNc1nc(nc2c1CCNCC2)COCC
• Canonical SMILES: CCOCc1nc(NCc2cn3c(n2)scc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H22N6OS/c1-2-24-11-15-21-14-4-6-18-5-3-13(14)16(22-15)19-9-12-10-23-7-8-25-17(23)20-12/h7-8,10,18H,2-6,9,11H2,1H3,(H,19,21,22)
• InChIKey: ZSLJNGBHDSBSAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-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-(ethoxymethyl)-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-(ethoxymethyl)-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: 17.848663
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7316151
• LogD (pH = 7.4): -0.52146626
• Log P: 1.5559704
• 摩尔折射率: 111.3356 cm^3
• 极化性: 37.001694 Å^3
• 极化表面积: 76.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.84
• 极化表面积: 76.37 Å^2
• 可自由旋转的化学键: 6