N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 390846
• 分子式: C18H22FN5
• 平均质量: 327.3991832
• 单一同位素质量: 327.18592395
• SMILES: n1c(c(cnc1NC(c1ncccc1C)C1CC1)F)N1CCCC1
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C18H22FN5/c1-12-5-4-8-20-15(12)16(13-6-7-13)22-18-21-11-14(19)17(23-18)24-9-2-3-10-24/h4-5,8,11,13,16H,2-3,6-7,9-10H2,1H3,(H,21,22,23)
• InChIKey: QCNMJNNQSQWGQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.790684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.39475
• LogD (pH = 7.4): 3.54423
• Log P: 3.5465279
• 摩尔折射率: 94.0236 cm^3
• 极化性: 34.219807 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.18
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5