N,6-dimethyl-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 699622
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(nc(cc(n1)C)NC)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C17H27N5O/c1-13-12-15(18-2)20-17(19-13)22-10-6-14(7-11-22)16(23)21-8-4-3-5-9-21/h12,14H,3-11H2,1-2H3,(H,18,19,20)
• InChIKey: FVCGPLKSWNJXMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• 别名: N,6-dimethyl-2-[4-(1-piperidinylcarbonyl)-1-piperidinyl]-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18343331
• LogD (pH = 7.4): 1.0689467
• Log P: 1.5990574
• 摩尔折射率: 94.3352 cm^3
• 极化性: 34.43432 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.43
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3