1-(furan-2-carbonyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine

• ChemBase编号: 598236
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(c1ccco1)N1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H21N5O2/c23-17(15-2-1-11-24-15)22-9-7-21(8-10-22)16-13-3-5-18-6-4-14(13)19-12-20-16/h1-2,11-12,18H,3-10H2
• InChIKey: LOQLCQVUFHCAKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• 别名: 4-[4-(2-furoyl)piperazin-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: 1
• LogD (pH = 5.5): -2.5234408
• LogD (pH = 7.4): -1.4204118
• Log P: 0.6573938
• 摩尔折射率: 91.5819 cm^3
• 极化性: 33.65403 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: -0.55
• LOG S: -2.43
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 2