N,6-dimethyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 824608
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: c1(nc(cc(n1)C)NC)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H34N6O/c1-16-14-19(22-2)24-21(23-16)26-12-7-18(8-13-26)27-11-5-6-17(15-27)20(28)25-9-3-4-10-25/h14,17-18H,3-13,15H2,1-2H3,(H,22,23,24)
• InChIKey: XUDUKFIBENETRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N,6-dimethyl-2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7154686
• LogD (pH = 7.4): -1.0976133
• Log P: 1.3372024
• 摩尔折射率: 115.0313 cm^3
• 极化性: 42.594418 Å^3
• 极化表面积: 64.6 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: 1
• Log P: 3.49
• LOG S: -5.0
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4