1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 839175
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(c2c(ncn1)CCC2)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H23N5/c1-14-12-15(6-7-19-14)22-8-3-9-23(11-10-22)18-16-4-2-5-17(16)20-13-21-18/h6-7,12-13H,2-5,8-11H2,1H3
• InChIKey: XRFQBXGFGXTHGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 4-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5802587
• LogD (pH = 7.4): 1.0868213
• Log P: 2.3457355
• 摩尔折射率: 93.7704 cm^3
• 极化性: 34.388245 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.58
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2