N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase编号: 722167
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: n1c(nccc1c1ncccc1)NCC1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(CNc1nccc(n1)c1ccccn1)c1ccccc1
• InChI: InChI=1S/C22H25N5/c1-27-15-11-22(12-16-27,18-7-3-2-4-8-18)17-25-21-24-14-10-20(26-21)19-9-5-6-13-23-19/h2-10,13-14H,11-12,15-17H2,1H3,(H,24,25,26)
• InChIKey: WKEFLUPLOGJQOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.164568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17672755
• LogD (pH = 7.4): 1.7502891
• Log P: 3.4017649
• 摩尔折射率: 109.8596 cm^3
• 极化性: 43.006977 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.78
• LOG S: -3.94
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5