N-[(3R,4S)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-cyclopropylpyrrolidin-3-yl]acetamide

• ChemBase编号: 559561
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(N2C[C@@H]([C@H](C2)NC(=O)C)C2CC2)nc(nc(c1)N1CCN(CC1)C)N
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• InChI: InChI=1S/C18H29N7O/c1-12(26)20-15-11-25(10-14(15)13-3-4-13)17-9-16(21-18(19)22-17)24-7-5-23(2)6-8-24/h9,13-15H,3-8,10-11H2,1-2H3,(H,20,26)(H2,19,21,22)/t14-,15+/m1/s1
• InChIKey: MJOISVKBUKTVIQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-cyclopropylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-cyclopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-1-[2-amino-6-(4-methyl-1-piperazinyl)-4-pyrimidinyl]-4-cyclopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.359059
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0105622
• LogD (pH = 7.4): 0.5144198
• Log P: 0.86896795
• 摩尔折射率: 104.627 cm^3
• 极化性: 38.299206 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.79
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 4