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

• ChemBase编号: 618063
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: c12c(ncnc1CCN(CC2)C1CNCCC1)NCCc1sccc1
• Canonical SMILES: C1CCC(CN1)N1CCc2c(CC1)c(ncn2)NCCc1cccs1
• InChI: InChI=1S/C19H27N5S/c1-3-15(13-20-8-1)24-10-6-17-18(7-11-24)22-14-23-19(17)21-9-5-16-4-2-12-25-16/h2,4,12,14-15,20H,1,3,5-11,13H2,(H,21,22,23)
• InChIKey: MARRTPDVPRLIFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5696701
• LogD (pH = 7.4): -0.021680582
• Log P: 2.4439178
• 摩尔折射率: 105.5626 cm^3
• 极化性: 39.53348 Å^3
• 极化表面积: 53.08 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: 2
• Log P: 2.84
• LOG S: -3.22
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5