3-{1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-3-yl}-N,N-dimethylpropanamide

• ChemBase编号: 384505
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1c(cc(nc1N)N1CCCC1)N1CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)c1cc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C18H30N6O/c1-22(2)17(25)8-7-14-6-5-11-24(13-14)16-12-15(20-18(19)21-16)23-9-3-4-10-23/h12,14H,3-11,13H2,1-2H3,(H2,19,20,21)
• InChIKey: HSBHNTFQQDLHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-3-yl}-N,N-dimethylpropanamide
• IUPAC传统名: 3-{1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-3-yl}-N,N-dimethylpropanamide
• 别名: 3-{1-[2-amino-6-(1-pyrrolidinyl)-4-pyrimidinyl]-3-piperidinyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 17.030022
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8434096
• LogD (pH = 7.4): 2.024281
• Log P: 2.1350398
• 摩尔折射率: 103.4905 cm^3
• 极化性: 37.492447 Å^3
• 极化表面积: 78.59 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: 1.55
• LOG S: -3.05
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5