2-(pyridin-4-yl)-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: 454302
• 分子式: C17H20N8
• 平均质量: 336.3943
• 单一同位素质量: 336.18109268
• SMILES: n1c(nc2c(c1NCCn1nncc1)CCNCC2)c1ccncc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCn1nncc1)c1ccncc1
• InChI: InChI=1S/C17H20N8/c1-5-18-6-2-13(1)16-22-15-4-8-19-7-3-14(15)17(23-16)20-9-11-25-12-10-21-24-25/h1-2,5-6,10,12,19H,3-4,7-9,11H2,(H,20,22,23)
• InChIKey: OXAWWMGUEIHZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-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: 2-(pyridin-4-yl)-N-[2-(1,2,3-triazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-pyridin-4-yl-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: 19.517069
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4103997
• LogD (pH = 7.4): -1.2253816
• Log P: 0.8871817
• 摩尔折射率: 118.568 cm^3
• 极化性: 36.188683 Å^3
• 极化表面积: 93.44 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: 6
• 质子供体: 2
• Log P: -0.59
• LOG S: -1.45
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 5