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

• ChemBase编号: 510241
• 分子式: C17H21N7S
• 平均质量: 355.46054
• 单一同位素质量: 355.15791471
• SMILES: c1(N2CCc3c(nc(nc3CC2)C)NCCn2nccc2)nccs1
• Canonical SMILES: Cc1nc(NCCn2cccn2)c2c(n1)CCN(CC2)c1nccs1
• InChI: InChI=1S/C17H21N7S/c1-13-21-15-4-10-23(17-19-7-12-25-17)9-3-14(15)16(22-13)18-6-11-24-8-2-5-20-24/h2,5,7-8,12H,3-4,6,9-11H2,1H3,(H,18,21,22)
• InChIKey: LKKYOFMGARTIHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.831951
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5029011
• LogD (pH = 7.4): 2.4143898
• Log P: 2.457182
• 摩尔折射率: 112.0561 cm^3
• 极化性: 36.461437 Å^3
• 极化表面积: 71.76 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.86
• 极化表面积: 71.76 Å^2