1-(6-cyclopropylpyrimidin-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 691425
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(cc(C2CC2)ncn1)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C18H23N5/c1-14-11-16(5-6-19-14)22-7-2-8-23(10-9-22)18-12-17(15-3-4-15)20-13-21-18/h5-6,11-13,15H,2-4,7-10H2,1H3
• InChIKey: RQCQPSKGZIYFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyclopropylpyrimidin-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(6-cyclopropylpyrimidin-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(6-cyclopropylpyrimidin-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6122815
• LogD (pH = 7.4): 1.116451
• Log P: 2.3753004
• 摩尔折射率: 93.3037 cm^3
• 极化性: 34.46482 Å^3
• 极化表面积: 45.15 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: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.04
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3