N-ethyl-2-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidin-4-amine

• ChemBase编号: 560445
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n12c(nnc1CCN(c1nc(ccn1)NCC)CC2)Cc1cnccc1
• Canonical SMILES: CCNc1ccnc(n1)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C18H22N8/c1-2-20-15-5-8-21-18(22-15)25-9-6-16-23-24-17(26(16)11-10-25)12-14-4-3-7-19-13-14/h3-5,7-8,13H,2,6,9-12H2,1H3,(H,20,21,22)
• InChIKey: IKEVANKJCOUKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidin-4-amine
• 别名: N-ethyl-2-[3-(3-pyridinylmethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.35996187
• LogD (pH = 7.4): 0.8591899
• Log P: 1.0082228
• 摩尔折射率: 104.0962 cm^3
• 极化性: 36.973904 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: 1.97
• LOG S: -2.14
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5