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

• ChemBase编号: 500608
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNc1c2c(ncn1)CCNCC2
• Canonical SMILES: Cc1sc2n(c1C)cc(n2)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H20N6S/c1-10-11(2)23-16-21-12(8-22(10)16)7-18-15-13-3-5-17-6-4-14(13)19-9-20-15/h8-9,17H,3-7H2,1-2H3,(H,18,19,20)
• InChIKey: LFHMOFGOHAVABC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.081957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7235366
• LogD (pH = 7.4): -0.577822
• Log P: 1.5050651
• 摩尔折射率: 105.7152 cm^3
• 极化性: 34.293713 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: 2.65
• LOG S: -2.85
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 3