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

• ChemBase编号: 832355
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c12c(ncnc1CCN(C(=O)COCC1OCCC1)CC2)NCC=C
• Canonical SMILES: C=CCNc1ncnc2c1CCN(CC2)C(=O)COCC1CCCO1
• InChI: InChI=1S/C18H26N4O3/c1-2-7-19-18-15-5-8-22(9-6-16(15)20-13-21-18)17(23)12-24-11-14-4-3-10-25-14/h2,13-14H,1,3-12H2,(H,19,20,21)
• InChIKey: OTYYWTZBIDFGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethoxy)-1-{4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC传统名: 2-(oxolan-2-ylmethoxy)-1-[4-(prop-2-en-1-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: N-allyl-7-[(tetrahydrofuran-2-ylmethoxy)acetyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.713419
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5655062
• LogD (pH = 7.4): 0.61863047
• Log P: 0.61935264
• 摩尔折射率: 97.4011 cm^3
• 极化性: 36.373627 Å^3
• 极化表面积: 76.58 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: 1.18
• LOG S: -2.73
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7