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

• ChemBase编号: 704735
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c12nc(cn1ccs2)CNc1nc(nc2c1CCNCC2)C
• Canonical SMILES: Cc1nc(NCc2cn3c(n2)scc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H18N6S/c1-10-18-13-3-5-16-4-2-12(13)14(19-10)17-8-11-9-21-6-7-22-15(21)20-11/h6-7,9,16H,2-5,8H2,1H3,(H,17,18,19)
• InChIKey: GVKVZAMLNXFPFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.356937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9465494
• LogD (pH = 7.4): -0.69428056
• Log P: 1.4357562
• 摩尔折射率: 100.1336 cm^3
• 极化性: 32.54191 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: 1.13
• LOG S: -1.45
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 3