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

• ChemBase编号: 411167
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12c(ncnc1CCN(CC2)C1CCOCC1)NCCc1cnccc1
• Canonical SMILES: O1CCC(CC1)N1CCc2c(CC1)ncnc2NCCc1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-2-16(14-21-8-1)3-9-22-20-18-4-10-25(17-6-12-26-13-7-17)11-5-19(18)23-15-24-20/h1-2,8,14-15,17H,3-7,9-13H2,(H,22,23,24)
• InChIKey: NVUWTYOSVCLLFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.315489
• LogD (pH = 7.4): -0.48668244
• Log P: 1.173389
• 摩尔折射率: 104.9453 cm^3
• 极化性: 39.153893 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -2.41
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5