6-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase编号: 448752
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1n2c(cc1CN1CC(c3cc(ncn3)O)CCC1)CNCCC2
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H24N6O/c24-17-8-16(19-12-20-17)13-3-1-5-22(10-13)11-14-7-15-9-18-4-2-6-23(15)21-14/h7-8,12-13,18H,1-6,9-11H2,(H,19,20,24)
• InChIKey: NRKCNGJOWLTQSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 6-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 6-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.403876
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6438184
• LogD (pH = 7.4): -0.6779018
• Log P: 0.7151209
• 摩尔折射率: 104.1962 cm^3
• 极化性: 35.3989 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: -1.61
• LOG S: -0.52
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 3