4-(pyridin-3-yl)-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 341679
• 分子式: C19H25N5S
• 平均质量: 355.5003
• 单一同位素质量: 355.18306683
• SMILES: c1(nc(c2cnccc2)ccn1)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: S1CCC(CC1)N1CCC(CC1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H25N5S/c1-2-15(14-20-8-1)18-3-9-21-19(23-18)22-16-4-10-24(11-5-16)17-6-12-25-13-7-17/h1-3,8-9,14,16-17H,4-7,10-13H2,(H,21,22,23)
• InChIKey: QWZDREYKCAFWLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-yl)-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-3-yl)-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidin-2-amine
• 别名: 4-(3-pyridinyl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.053294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4626056
• LogD (pH = 7.4): -0.026831625
• Log P: 1.8961692
• 摩尔折射率: 105.3736 cm^3
• 极化性: 41.302788 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.37
• LOG S: -3.23
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4