N-[3-(furan-2-yl)propyl]-7-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 410897
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12c(ncnc1CCN(CC1COCC1)CC2)NCCCc1occc1
• Canonical SMILES: C1OCC(C1)CN1CCc2c(CC1)ncnc2NCCCc1ccco1
• InChI: InChI=1S/C20H28N4O2/c1(3-17-4-2-11-26-17)8-21-20-18-5-9-24(13-16-7-12-25-14-16)10-6-19(18)22-15-23-20/h2,4,11,15-16H,1,3,5-10,12-14H2,(H,21,22,23)
• InChIKey: ITCCUWNFPSBJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)propyl]-7-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[3-(furan-2-yl)propyl]-7-(oxolan-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[3-(2-furyl)propyl]-7-(tetrahydrofuran-3-ylmethyl)-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: 1
• LogD (pH = 5.5): -1.4648966
• LogD (pH = 7.4): 0.075723134
• Log P: 1.7975581
• 摩尔折射率: 104.3663 cm^3
• 极化性: 38.76467 Å^3
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.1
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 7