3-[(7-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine

• ChemBase编号: 410732
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n12c(nnc1CCN(c1c3c(ncn1)CCC3)CC2)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)Cc1nnc2n1CCN(CC2)c1ncnc2c1CCC2
• InChI: InChI=1S/C19H21N7/c1-4-15-16(5-1)21-13-22-19(15)25-8-6-17-23-24-18(26(17)10-9-25)11-14-3-2-7-20-12-14/h2-3,7,12-13H,1,4-6,8-11H2
• InChIKey: WZUBMLCJSBSLOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine
• IUPAC传统名: 3-[(7-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine
• 别名: 7-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9086906
• LogD (pH = 7.4): 1.3730935
• Log P: 1.3814522
• 摩尔折射率: 101.6652 cm^3
• 极化性: 36.7876 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -0.86
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3