2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 692726
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(nc(nc(c1)C1CN(CC(=O)NC(C)C)CCC1)C)N1CCCC1
• Canonical SMILES: CC(NC(=O)CN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1)C
• InChI: InChI=1S/C19H31N5O/c1-14(2)20-19(25)13-23-8-6-7-16(12-23)17-11-18(22-15(3)21-17)24-9-4-5-10-24/h11,14,16H,4-10,12-13H2,1-3H3,(H,20,25)
• InChIKey: NFOBBBTZAWVWNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0721445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6664209
• LogD (pH = 7.4): 2.116186
• Log P: 2.2575605
• 摩尔折射率: 101.7645 cm^3
• 极化性: 38.419125 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5