1-[2-({[2-(azocan-1-yl)pyridin-3-yl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 614911
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C22H32N6O/c29-19-9-7-15-28(17-19)20-10-12-24-22(26-20)25-16-18-8-6-11-23-21(18)27-13-4-2-1-3-5-14-27/h6,8,10-12,19,29H,1-5,7,9,13-17H2,(H,24,25,26)
• InChIKey: LPRWFDBNYPJUAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(azocan-1-yl)pyridin-3-yl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[2-({[2-(azocan-1-yl)pyridin-3-yl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol
• 别名: 1-(2-{[(2-azocan-1-ylpyridin-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462948
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.711256
• LogD (pH = 7.4): 3.4503536
• Log P: 3.6280692
• 摩尔折射率: 119.6495 cm^3
• 极化性: 43.747715 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.79
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 5