2-methyl-6-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)pyrimidin-4-ol

• ChemBase编号: 840807
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1n2c(cc1CN1CCC(c3nc(nc(c3)O)C)CC1)CNCCC2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H26N6O/c1-13-20-17(10-18(25)21-13)14-3-7-23(8-4-14)12-15-9-16-11-19-5-2-6-24(16)22-15/h9-10,14,19H,2-8,11-12H2,1H3,(H,20,21,25)
• InChIKey: QORXKPLAXJUORR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.696344
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4432461
• LogD (pH = 7.4): -0.36641723
• Log P: 1.0534211
• 摩尔折射率: 108.9746 cm^3
• 极化性: 37.16279 Å^3
• 极化表面积: 79.1 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: 6
• 质子供体: 2
• Log P: -1.74
• LOG S: -0.51
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 3