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

• ChemBase编号: 749828
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCN(Cc2occc2)CC1
• Canonical SMILES: Cc1nc(N2CCN(CC2)Cc2ccco2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H25N5O/c1-14-20-17-5-7-19-6-4-16(17)18(21-14)23-10-8-22(9-11-23)13-15-3-2-12-24-15/h2-3,12,19H,4-11,13H2,1H3
• InChIKey: RPBVEYONQKMNDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• 别名: 4-[4-(2-furylmethyl)piperazin-1-yl]-2-methyl-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): -2.9743557
• LogD (pH = 7.4): -0.37758407
• Log P: 1.898084
• 摩尔折射率: 95.8772 cm^3
• 极化性: 35.90783 Å^3
• 极化表面积: 57.43 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: 0.58
• LOG S: -1.07
• 极化表面积: 57.43 Å^2
• 可自由旋转的化学键: 3