1-[2-ethyl-4-(4-methylpiperazin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 423487
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(c2c(nc(n1)CC)CCN(C(=O)C=C(C)C)CC2)N1CCN(CC1)C
• Canonical SMILES: CCc1nc2CCN(CCc2c(n1)N1CCN(CC1)C)C(=O)C=C(C)C
• InChI: InChI=1S/C20H31N5O/c1-5-18-21-17-7-9-24(19(26)14-15(2)3)8-6-16(17)20(22-18)25-12-10-23(4)11-13-25/h14H,5-13H2,1-4H3
• InChIKey: YKBAHMFUIQEFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-ethyl-4-(4-methylpiperazin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[2-ethyl-4-(4-methylpiperazin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-methylbut-2-en-1-one
• 别名: 2-ethyl-7-(3-methylbut-2-enoyl)-4-(4-methylpiperazin-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): 0.9723498
• LogD (pH = 7.4): 2.604986
• Log P: 2.835568
• 摩尔折射率: 107.6697 cm^3
• 极化性: 40.093178 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.28
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3