N-cyclopropyl-1-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 557198
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c1(cc(ncn1)N(C)C)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)N(C)C)NC1CC1
• InChI: InChI=1S/C20H32N6O/c1-24(2)18-12-19(22-14-21-18)25-10-7-17(8-11-25)26-9-3-4-15(13-26)20(27)23-16-5-6-16/h12,14-17H,3-11,13H2,1-2H3,(H,23,27)
• InChIKey: GESYBHGBYBCICL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[6-(dimethylamino)pyrimidin-4-yl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.536655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0259886
• LogD (pH = 7.4): -0.56940883
• Log P: 1.5928605
• 摩尔折射率: 109.8156 cm^3
• 极化性: 40.82742 Å^3
• 极化表面积: 64.6 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: 1.26
• LOG S: -2.99
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5