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: 818613
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: c12nc(cn1ccs2)CNc1c2c(ncn1)CCNCC2
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1cn2c(n1)scc2
• InChI: InChI=1S/C14H16N6S/c1-3-15-4-2-12-11(1)13(18-9-17-12)16-7-10-8-20-5-6-21-14(20)19-10/h5-6,8-9,15H,1-4,7H2,(H,16,17,18)
• InChIKey: VKZWQGKAEYSYHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 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: 18.081968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5335171
• LogD (pH = 7.4): -1.4227694
• Log P: 0.659643
• 摩尔折射率: 95.5092 cm^3
• 极化性: 30.781563 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: 1.73
• LOG S: -1.86
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 3