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

• ChemBase编号: 399159
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c12n(nc(c1)CN1CCC(Oc3ncccn3)CC1)CCCN(C2)CCN
• Canonical SMILES: NCCN1CCCn2c(C1)cc(n2)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C19H29N7O/c20-5-12-24-8-2-9-26-17(15-24)13-16(23-26)14-25-10-3-18(4-11-25)27-19-21-6-1-7-22-19/h1,6-7,13,18H,2-5,8-12,14-15,20H2
• InChIKey: YAKSKAOZNQQTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-amine
• IUPAC传统名: 2-(2-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethanamine
• 别名: 2-[2-{[4-(2-pyrimidinyloxy)-1-piperidinyl]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.036689
• LogD (pH = 7.4): -2.27406
• Log P: -0.21568972
• 摩尔折射率: 116.8428 cm^3
• 极化性: 40.7627 Å^3
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.47
• LOG S: -1.81
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 6