{1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}(pyridin-3-yl)methanol

• ChemBase编号: 738441
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c(N2CCC(C(c3cnccc3)O)CC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)C(c1cccnc1)O
• InChI: InChI=1S/C16H21N5O/c1-17-14-4-8-19-16(20-14)21-9-5-12(6-10-21)15(22)13-3-2-7-18-11-13/h2-4,7-8,11-12,15,22H,5-6,9-10H2,1H3,(H,17,19,20)
• InChIKey: PWCZHYLQHGIBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}(pyridin-3-yl)methanol
• IUPAC传统名: {1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}(pyridin-3-yl)methanol
• 别名: {1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}(pyridin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.983944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.037392616
• LogD (pH = 7.4): 1.0885499
• Log P: 1.249029
• 摩尔折射率: 88.2724 cm^3
• 极化性: 32.28841 Å^3
• 极化表面积: 74.17 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -1.18
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 4