1-methyl-4-(2-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)piperidin-4-ol

• ChemBase编号: 736449
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCCC1(CCN(CC1)C)O
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCCC1(O)CCN(CC1)C)C
• InChI: InChI=1S/C19H30N6O/c1-4-11-25-14-16(15(2)23-25)17-5-9-20-18(22-17)21-10-6-19(26)7-12-24(3)13-8-19/h5,9,14,26H,4,6-8,10-13H2,1-3H3,(H,20,21,22)
• InChIKey: GWJYEGIFFPAJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)piperidin-4-ol
• IUPAC传统名: 1-methyl-4-(2-{[4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)piperidin-4-ol
• 别名: 1-methyl-4-(2-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.61141
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0828087
• LogD (pH = 7.4): -0.39774463
• Log P: 0.99336845
• 摩尔折射率: 116.8922 cm^3
• 极化性: 40.800587 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.02
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 11