N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 699838
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H19N5O2/c1-24-9-14-7-13(22-23-14)8-19-18-15-6-12-4-2-3-5-17(12)25-10-16(15)20-11-21-18/h2-5,7,11H,6,8-10H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: ALPNSGPOOWBZHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.779533
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7822859
• LogD (pH = 7.4): 1.7895881
• Log P: 1.7896999
• 摩尔折射率: 96.6848 cm^3
• 极化性: 35.439747 Å^3
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -4.12
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 5