7-methyl-2-(pyridin-3-yl)-N-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 590500
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: n1c(nc2c(c1NCc1sccc1)CCN(CC2)C)c1cnccc1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCc1cccs1)c1cccnc1
• InChI: InChI=1S/C19H21N5S/c1-24-9-6-16-17(7-10-24)22-18(14-4-2-8-20-12-14)23-19(16)21-13-15-5-3-11-25-15/h2-5,8,11-12H,6-7,9-10,13H2,1H3,(H,21,22,23)
• InChIKey: ZNKDOWSRWZCNOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(pyridin-3-yl)-N-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-methyl-2-(pyridin-3-yl)-N-(thiophen-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-methyl-2-pyridin-3-yl-N-(2-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.659048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35112453
• LogD (pH = 7.4): 2.1398253
• Log P: 3.2979803
• 摩尔折射率: 114.0158 cm^3
• 极化性: 38.98792 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.69
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4