7-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-2-methyl-N-(oxolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 829398
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C/C=C/c1occc1)NC1CCOC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1COCC1)C/C=C/c1ccco1
• InChI: InChI=1S/C20H26N4O2/c1-15-21-19-7-11-24(9-2-4-17-5-3-12-26-17)10-6-18(19)20(22-15)23-16-8-13-25-14-16/h2-5,12,16H,6-11,13-14H2,1H3,(H,21,22,23)/b4-2+
• InChIKey: IFZZGIRBDWIXIJ-DUXPYHPUSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-2-methyl-N-(oxolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-2-methyl-N-(oxolan-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-[(2E)-3-(2-furyl)prop-2-en-1-yl]-2-methyl-N-(tetrahydrofuran-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.822538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29567134
• LogD (pH = 7.4): 2.0098975
• Log P: 2.3815207
• 摩尔折射率: 104.8157 cm^3
• 极化性: 38.59621 Å^3
• 极化表面积: 63.42 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: 2.19
• LOG S: -2.65
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 5