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

• ChemBase编号: 408704
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c12c(nc(nc1CCN(CC2)C1CNCCC1)C)NCCc1occc1
• Canonical SMILES: Cc1nc(NCCc2ccco2)c2c(n1)CCN(CC2)C1CCCNC1
• InChI: InChI=1S/C20H29N5O/c1-15-23-19-8-12-25(16-4-2-9-21-14-16)11-7-18(19)20(24-15)22-10-6-17-5-3-13-26-17/h3,5,13,16,21H,2,4,6-12,14H2,1H3,(H,22,23,24)
• InChIKey: BJVBROFVVVGMBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-2-methyl-7-(piperidin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-2-methyl-7-(piperidin-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(2-furyl)ethyl]-2-methyl-7-piperidin-3-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.261991
• LogD (pH = 7.4): -0.5498742
• Log P: 1.9346576
• 摩尔折射率: 105.688 cm^3
• 极化性: 39.51657 Å^3
• 极化表面积: 66.22 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: 2
• Log P: 2.61
• LOG S: -3.01
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 5