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

• ChemBase编号: 324679
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c2c(nc(n1)CC)CCNCC2)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: CCc1nc(N2CCN(CC2)C(=O)c2ccco2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H25N5O2/c1-2-17-21-15-6-8-20-7-5-14(15)18(22-17)23-9-11-24(12-10-23)19(25)16-4-3-13-26-16/h3-4,13,20H,2,5-12H2,1H3
• InChIKey: KCKMTTPFLPPXHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(furan-2-carbonyl)piperazine
• IUPAC传统名: 1-{2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(furan-2-carbonyl)piperazine
• 别名: 2-ethyl-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): -1.4709624
• LogD (pH = 7.4): -0.25819755
• Log P: 1.8639195
• 摩尔折射率: 100.8332 cm^3
• 极化性: 37.248394 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.32
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3