1-{2-[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 789580
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNc1nc(N2CC(CC2)O)ccn1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H26N6O/c1-13-9-14(2)24(22-13)12-18(5-6-18)11-20-17-19-7-3-16(21-17)23-8-4-15(25)10-23/h3,7,9,15,25H,4-6,8,10-12H2,1-2H3,(H,19,20,21)
• InChIKey: PBKVAXVMRZBXLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.776478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.049420297
• LogD (pH = 7.4): 1.1240848
• Log P: 1.2903223
• 摩尔折射率: 111.0192 cm^3
• 极化性: 36.41195 Å^3
• 极化表面积: 79.1 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: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.46
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6