N-[3-(furan-2-yl)-3-phenylpropyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 559727
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCC(c1occc1)c1ccccc1
• Canonical SMILES: Cc1nc(NCCC(c2ccco2)c2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C22H26N4O/c1-16-25-20-11-13-23-12-9-19(20)22(26-16)24-14-10-18(21-8-5-15-27-21)17-6-3-2-4-7-17/h2-8,15,18,23H,9-14H2,1H3,(H,24,25,26)
• InChIKey: HJZSXNFFEWMTHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)-3-phenylpropyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[3-(furan-2-yl)-3-phenylpropyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[3-(2-furyl)-3-phenylpropyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12929004
• LogD (pH = 7.4): 1.3799878
• Log P: 3.5115979
• 摩尔折射率: 109.6689 cm^3
• 极化性: 40.947475 Å^3
• 极化表面积: 62.98 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: 3.95
• LOG S: -4.21
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 6