1-(2-ethyl-4-{[2-(oxolan-3-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)but-3-en-1-one

• ChemBase编号: 825145
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c12c(nc(nc1CCN(C(=O)CC=C)CC2)CC)NCCC1COCC1
• Canonical SMILES: C=CCC(=O)N1CCc2c(CC1)c(NCCC1CCOC1)nc(n2)CC
• InChI: InChI=1S/C20H30N4O2/c1-3-5-19(25)24-11-7-16-17(8-12-24)22-18(4-2)23-20(16)21-10-6-15-9-13-26-14-15/h3,15H,1,4-14H2,2H3,(H,21,22,23)
• InChIKey: GLXSNLCMBNZCJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-{[2-(oxolan-3-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)but-3-en-1-one
• IUPAC传统名: 1-(2-ethyl-4-{[2-(oxolan-3-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)but-3-en-1-one
• 别名: 7-but-3-enoyl-2-ethyl-N-[2-(tetrahydrofuran-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.989761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8500293
• LogD (pH = 7.4): 2.161288
• Log P: 2.1671548
• 摩尔折射率: 105.3471 cm^3
• 极化性: 39.26345 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.73
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7