4-ethyl-N,N-dimethyl-6-{4-[3-(pyridin-2-yl)azetidin-1-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 676448
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1c(nc(cc1N1CCC(N2CC(C2)c2ncccc2)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C21H30N6/c1-4-17-13-20(24-21(23-17)25(2)3)26-11-8-18(9-12-26)27-14-16(15-27)19-7-5-6-10-22-19/h5-7,10,13,16,18H,4,8-9,11-12,14-15H2,1-3H3
• InChIKey: ZCXXXTMUQWZDAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N,N-dimethyl-6-{4-[3-(pyridin-2-yl)azetidin-1-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-N,N-dimethyl-6-{4-[3-(pyridin-2-yl)azetidin-1-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-ethyl-N,N-dimethyl-6-[4-(3-pyridin-2-ylazetidin-1-yl)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0902082
• LogD (pH = 7.4): 1.9519979
• Log P: 3.0038564
• 摩尔折射率: 111.2293 cm^3
• 极化性: 41.52141 Å^3
• 极化表面积: 48.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.12
• 极化表面积: 48.39 Å^2