N-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)pyridin-2-amine

• ChemBase编号: 825711
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1n2c(cc1CN1CCC(Nc3ncccc3)CC1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C18H26N6/c1-2-8-20-18(4-1)21-15-5-10-23(11-6-15)14-16-12-17-13-19-7-3-9-24(17)22-16/h1-2,4,8,12,15,19H,3,5-7,9-11,13-14H2,(H,20,21)
• InChIKey: WBQGOLLSTGHXGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6441584
• LogD (pH = 7.4): -0.98255867
• Log P: 0.450205
• 摩尔折射率: 108.8752 cm^3
• 极化性: 36.89813 Å^3
• 极化表面积: 58.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -0.88
• 极化表面积: 58.01 Å^2
• 可自由旋转的化学键: 4