(3E)-1-[2-(ethoxymethyl)-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]pent-3-en-1-one

• ChemBase编号: 451948
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c2c(nc(n1)COCC)CCN(C(=O)C/C=C/C)CC2)N1CCCC1
• Canonical SMILES: CCOCc1nc2CCN(CCc2c(n1)N1CCCC1)C(=O)C/C=C/C
• InChI: InChI=1S/C20H30N4O2/c1-3-5-8-19(25)23-13-9-16-17(10-14-23)21-18(15-26-4-2)22-20(16)24-11-6-7-12-24/h3,5H,4,6-15H2,1-2H3/b5-3+
• InChIKey: BOZCSWCKXFLHRC-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-[2-(ethoxymethyl)-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]pent-3-en-1-one
• IUPAC传统名: (3E)-1-[2-(ethoxymethyl)-4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]pent-3-en-1-one
• 别名: 2-(ethoxymethyl)-7-[(3E)-pent-3-enoyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6944454
• LogD (pH = 7.4): 2.6966078
• Log P: 2.6966355
• 摩尔折射率: 106.078 cm^3
• 极化性: 39.335808 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.01
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6