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

• ChemBase编号: 498653
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCN(Cc2occc2)CC1
• Canonical SMILES: Nc1nc(N2CCN(CC2)Cc2ccco2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H24N6O/c18-17-20-15-4-6-19-5-3-14(15)16(21-17)23-9-7-22(8-10-23)12-13-2-1-11-24-13/h1-2,11,19H,3-10,12H2,(H2,18,20,21)
• InChIKey: IKXXXDBDKIGMAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.574512
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.943937
• LogD (pH = 7.4): -1.1728375
• Log P: 1.1506582
• 摩尔折射率: 95.8992 cm^3
• 极化性: 35.289055 Å^3
• 极化表面积: 83.45 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: 2
• Log P: 0.41
• LOG S: -0.94
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 3