N,N-dimethyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 689638
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: c1(cc(ncn1)N(C)C)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C17H29N5/c1-14(21-8-4-5-9-21)15-6-10-22(11-7-15)17-12-16(20(2)3)18-13-19-17/h12-15H,4-11H2,1-3H3
• InChIKey: PVOQQKRCIPZRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N,N-dimethyl-6-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0316617
• LogD (pH = 7.4): -0.4255604
• Log P: 2.7645175
• 摩尔折射率: 94.4354 cm^3
• 极化性: 34.81877 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.77
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4