N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(oxolan-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 543362
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C19H27N5O/c1-13-10-14(2)22-18-17(13)19(21-12-20-18)23-15-5-7-24(8-6-15)11-16-4-3-9-25-16/h10,12,15-16H,3-9,11H2,1-2H3,(H,20,21,22,23)
• InChIKey: ZRIUIBVKJLCZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(oxolan-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(oxolan-2-ylmethyl)piperidin-4-amine
• 别名: 5,7-dimethyl-N-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.128826
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3464861
• LogD (pH = 7.4): 0.36372915
• Log P: 1.6898171
• 摩尔折射率: 102.0622 cm^3
• 极化性: 38.325825 Å^3
• 极化表面积: 63.17 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: 1
• Log P: 1.46
• LOG S: -1.93
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4