N,N-dimethyl-5-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 592659
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: c1(ncc(CN2C(CCN3CCCC3)CCCC2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CN1CCCCC1CCN1CCCC1)C
• InChI: InChI=1S/C18H31N5/c1-21(2)18-19-13-16(14-20-18)15-23-11-4-3-7-17(23)8-12-22-9-5-6-10-22/h13-14,17H,3-12,15H2,1-2H3
• InChIKey: ARFFIAMQQSXBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• 别名: N,N-dimethyl-5-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7089887
• LogD (pH = 7.4): -0.50195104
• Log P: 2.172497
• 摩尔折射率: 97.8773 cm^3
• 极化性: 37.059383 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.56
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6