N4-[3-(furan-2-yl)propyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 528383
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c(nc2c(c1NCCCc1occc1)CCNCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCCc2ccco2)c2c(n1)CCNCC2)C
• InChI: InChI=1S/C17H25N5O/c1-22(2)17-20-15-8-11-18-10-7-14(15)16(21-17)19-9-3-5-13-6-4-12-23-13/h4,6,12,18H,3,5,7-11H2,1-2H3,(H,19,20,21)
• InChIKey: ADQKSJCPIVLGRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(furan-2-yl)propyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[3-(furan-2-yl)propyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[3-(2-furyl)propyl]-N~2~,N~2~-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3323345
• LogD (pH = 7.4): 0.0135664465
• Log P: 2.1825652
• 摩尔折射率: 94.8525 cm^3
• 极化性: 34.41274 Å^3
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.26
• LOG S: -3.28
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 6