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

• ChemBase编号: 779776
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc(nc2c1CCNCC2)c1occc1)N1CC(=O)N(CC1)C
• Canonical SMILES: O=C1CN(CCN1C)c1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C17H21N5O2/c1-21-8-9-22(11-15(21)23)17-12-4-6-18-7-5-13(12)19-16(20-17)14-3-2-10-24-14/h2-3,10,18H,4-9,11H2,1H3
• InChIKey: UPXXKGACUNCPBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1-methylpiperazin-2-one
• IUPAC传统名: 4-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1-methylpiperazin-2-one
• 别名: 4-[2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.545364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.058486
• LogD (pH = 7.4): -0.8559999
• Log P: 1.2181556
• 摩尔折射率: 101.7324 cm^3
• 极化性: 34.53572 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.02
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 2