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

• ChemBase编号: 827646
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: c12c(ncnc1CCN(Cc1ncc[nH]1)CC2)NCCn1nc(cc1)C
• Canonical SMILES: Cc1ccn(n1)CCNc1ncnc2c1CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C18H24N8/c1-14-2-10-26(24-14)11-7-21-18-15-3-8-25(12-17-19-5-6-20-17)9-4-16(15)22-13-23-18/h2,5-6,10,13H,3-4,7-9,11-12H2,1H3,(H,19,20)(H,21,22,23)
• InChIKey: VCOKPCOCJPFAON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6184845
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6747317
• LogD (pH = 7.4): 0.049252328
• Log P: 0.45686164
• 摩尔折射率: 113.7374 cm^3
• 极化性: 37.705177 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -1.67
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 6