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

• ChemBase编号: 596938
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: c12c(ncnc1CCN(Cc1sccc1)CC2)NCc1ccncc1
• Canonical SMILES: n1ccc(cc1)CNc1ncnc2c1CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C19H21N5S/c1-2-16(25-11-1)13-24-9-5-17-18(6-10-24)22-14-23-19(17)21-12-15-3-7-20-8-4-15/h1-4,7-8,11,14H,5-6,9-10,12-13H2,(H,21,22,23)
• InChIKey: BBHPSQSUXNLTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-4-ylmethyl)-7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(pyridin-4-ylmethyl)-7-(thiophen-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(pyridin-4-ylmethyl)-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: 19.358864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60437685
• LogD (pH = 7.4): 1.2042967
• Log P: 2.5608962
• 摩尔折射率: 103.2173 cm^3
• 极化性: 38.29904 Å^3
• 极化表面积: 53.94 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: 2.17
• LOG S: -1.31
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5