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

• ChemBase编号: 370807
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: c12c(ncnc1CCN(Cc1cscc1)CC2)NCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNc1ncnc2c1CCN(CC2)Cc1ccsc1
• InChI: InChI=1S/C19H21N5S/c1-2-15(10-20-6-1)11-21-19-17-3-7-24(12-16-5-9-25-13-16)8-4-18(17)22-14-23-19/h1-2,5-6,9-10,13-14H,3-4,7-8,11-12H2,(H,21,22,23)
• InChIKey: ZILPYHMRSHISJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.261082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5339686
• LogD (pH = 7.4): 1.2930741
• Log P: 2.4284568
• 摩尔折射率: 103.4332 cm^3
• 极化性: 38.29665 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