N-(1H-imidazol-2-ylmethyl)-N-methyl-7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 820089
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c12c(N(Cc3ncc[nH]3)C)ncnc1CCN(Cc1sccc1)CC2
• Canonical SMILES: CN(c1ncnc2c1CCN(CC2)Cc1cccs1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H22N6S/c1-23(12-17-19-6-7-20-17)18-15-4-8-24(11-14-3-2-10-25-14)9-5-16(15)21-13-22-18/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3,(H,19,20)
• InChIKey: QDWXNZBGIJXQDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-7-(thiophen-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-7-(2-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 12.608481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.273148
• LogD (pH = 7.4): 1.0496709
• Log P: 2.3685308
• 摩尔折射率: 101.8908 cm^3
• 极化性: 37.861588 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.87
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5