1-(2-{[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 352932
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCC(c1ncccc1)N(C)C
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCC(c1ccccn1)N(C)C
• InChI: InChI=1S/C18H26N6O/c1-23(2)16(15-5-3-4-9-19-15)13-21-18-20-10-6-17(22-18)24-11-7-14(25)8-12-24/h3-6,9-10,14,16,25H,7-8,11-13H2,1-2H3,(H,20,21,22)
• InChIKey: YTHFUGVIQLZEEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-(2-{[2-(dimethylamino)-2-pyridin-2-ylethyl]amino}pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.803613
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2067846
• LogD (pH = 7.4): 0.8152969
• Log P: 1.0407339
• 摩尔折射率: 101.0264 cm^3
• 极化性: 37.498295 Å^3
• 极化表面积: 77.41 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: 2
• Log P: 0.86
• LOG S: -0.12
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 6