N-(oxolan-2-ylmethyl)-6-(piperidin-4-yl)-N-(pyridin-2-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 567978
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(cc(ncn1)C1CCNCC1)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: N1CCC(CC1)c1ncnc(c1)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H27N5O/c1-2-8-22-17(4-1)13-25(14-18-5-3-11-26-18)20-12-19(23-15-24-20)16-6-9-21-10-7-16/h1-2,4,8,12,15-16,18,21H,3,5-7,9-11,13-14H2
• InChIKey: QNVDCKZMXHXIBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-6-(piperidin-4-yl)-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: N-(oxolan-2-ylmethyl)-6-(piperidin-4-yl)-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
• 别名: 6-piperidin-4-yl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2480867
• LogD (pH = 7.4): -0.47627056
• Log P: 1.9940466
• 摩尔折射率: 102.6757 cm^3
• 极化性: 39.305325 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -0.36
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6