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

• ChemBase编号: 715846
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: n1n2c(cc1CN1CCC(Nc3ncccn3)CC1)CNCC2
• Canonical SMILES: c1cnc(nc1)NC1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H23N7/c1-4-18-16(19-5-1)20-13-2-7-22(8-3-13)12-14-10-15-11-17-6-9-23(15)21-14/h1,4-5,10,13,17H,2-3,6-9,11-12H2,(H,18,19,20)
• InChIKey: QJMDAZLQJYNHLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)pyrimidin-2-amine
• 别名: N-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4-piperidinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.169222
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.607132
• LogD (pH = 7.4): -0.751463
• Log P: -0.23126419
• 摩尔折射率: 102.4635 cm^3
• 极化性: 34.165638 Å^3
• 极化表面积: 70.9 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: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -1.22
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4