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

• ChemBase编号: 477547
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(nc(nc(c1)C1CN(CC(=O)N(C)C)CCC1)C)N1CCCC1
• Canonical SMILES: O=C(N(C)C)CN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C18H29N5O/c1-14-19-16(11-17(20-14)23-9-4-5-10-23)15-7-6-8-22(12-15)13-18(24)21(2)3/h11,15H,4-10,12-13H2,1-3H3
• InChIKey: IKIMHOXNORMGQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.056645054
• LogD (pH = 7.4): 1.5653603
• Log P: 1.7328688
• 摩尔折射率: 97.4938 cm^3
• 极化性: 36.578842 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 0.77
• LOG S: -2.27
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4