N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 651787
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1[nH]c(cc1CNc1c2c(ncn1)CCNCC2)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C14H20N6O/c1-21-8-11-6-10(19-20-11)7-16-14-12-2-4-15-5-3-13(12)17-9-18-14/h6,9,15H,2-5,7-8H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: IGZFKGHDDMJARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 11.781861
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.243618
• LogD (pH = 7.4): -2.1426637
• Log P: -0.060400065
• 摩尔折射率: 83.1868 cm^3
• 极化性: 30.311108 Å^3
• 极化表面积: 87.75 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: 3
• Log P: -0.5
• LOG S: -1.18
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 5