N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 593851
• 分子式: C18H26FN5O
• 平均质量: 347.4303432
• 单一同位素质量: 347.2121387
• SMILES: n1c(c(cnc1NCC1CCN(C(=O)C2CC2)CC1)F)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)CNc1ncc(c(n1)N1CCCC1)F)C1CC1
• InChI: InChI=1S/C18H26FN5O/c19-15-12-21-18(22-16(15)23-7-1-2-8-23)20-11-13-5-9-24(10-6-13)17(25)14-3-4-14/h12-14H,1-11H2,(H,20,21,22)
• InChIKey: NABBBIRXKPIQEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: N-{[1-(cyclopropylcarbonyl)piperidin-4-yl]methyl}-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.261976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7697848
• LogD (pH = 7.4): 1.9436151
• Log P: 1.9463978
• 摩尔折射率: 97.3011 cm^3
• 极化性: 35.335575 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.32
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5