N-(oxolan-2-ylmethyl)-5-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 523172
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(ncc(CN2CCC(CCn3nccc3)CC2)cn1)NCC1OCCC1
• Canonical SMILES: C1COC(C1)CNc1ncc(cn1)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H30N6O/c1-3-19(27-12-1)15-23-20-21-13-18(14-22-20)16-25-9-4-17(5-10-25)6-11-26-8-2-7-24-26/h2,7-8,13-14,17,19H,1,3-6,9-12,15-16H2,(H,21,22,23)
• InChIKey: KFKUNHPFZRJFON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-5-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N-(oxolan-2-ylmethyl)-5-({4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• 别名: 5-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9177472
• LogD (pH = 7.4): 0.85345674
• Log P: 1.6262436
• 摩尔折射率: 119.5799 cm^3
• 极化性: 40.700695 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.46
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 8