N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 784095
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(nc2c1CCNCC2)C)NC(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: Cc1nc(NC(c2ccc3c(c2)OCCCO3)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H26N4O2/c1-13(15-4-5-18-19(12-15)26-11-3-10-25-18)22-20-16-6-8-21-9-7-17(16)23-14(2)24-20/h4-5,12-13,21H,3,6-11H2,1-2H3,(H,22,23,24)
• InChIKey: XRNNEMURZCTSOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.955608
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0836028
• LogD (pH = 7.4): 0.15766676
• Log P: 2.2872107
• 摩尔折射率: 103.443 cm^3
• 极化性: 38.868958 Å^3
• 极化表面积: 68.3 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: 2.35
• LOG S: -2.78
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 3