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

• ChemBase编号: 616092
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1nccn1CCNc1c2c(ncn1)CCN(CC2)Cc1ncccc1
• Canonical SMILES: c1ccc(nc1)CN1CCc2c(CC1)ncnc2NCCn1nncc1
• InChI: InChI=1S/C18H22N8/c1-2-6-19-15(3-1)13-25-9-4-16-17(5-10-25)21-14-22-18(16)20-7-11-26-12-8-23-24-26/h1-3,6,8,12,14H,4-5,7,9-11,13H2,(H,20,21,22)
• InChIKey: CBNBCNWSXNDUOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyridin-2-ylmethyl)-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(pyridin-2-ylmethyl)-N-[2-(1,2,3-triazol-1-yl)ethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(pyridin-2-ylmethyl)-N-[2-(1H-1,2,3-triazol-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: 19.515514
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5234785
• LogD (pH = 7.4): 0.24870645
• Log P: 0.8537187
• 摩尔折射率: 112.542 cm^3
• 极化性: 37.35161 Å^3
• 极化表面积: 84.65 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: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -1.06
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 6