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

• ChemBase编号: 467397
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: c12c(ncnc1CCN(c1nccnc1)CC2)NCCn1nc(cc1)C
• Canonical SMILES: Cc1ccn(n1)CCNc1ncnc2c1CCN(CC2)c1cnccn1
• InChI: InChI=1S/C18H22N8/c1-14-2-10-26(24-14)11-7-21-18-15-3-8-25(17-12-19-5-6-20-17)9-4-16(15)22-13-23-18/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3,(H,21,22,23)
• InChIKey: UYRPYAXAWVEELC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.51508
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5602883
• LogD (pH = 7.4): 0.82325923
• Log P: 0.827925
• 摩尔折射率: 113.3412 cm^3
• 极化性: 36.87866 Å^3
• 极化表面积: 84.65 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: 1
• Log P: 1.5
• LOG S: -3.04
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5