4-ethyl-6-[3-(pyridin-4-yl)azetidin-1-yl]-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 421955
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n1c(nc(cc1N1CC(C1)c1ccncc1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C18H23N5/c1-2-16-11-17(21-18(20-16)22-9-3-4-10-22)23-12-15(13-23)14-5-7-19-8-6-14/h5-8,11,15H,2-4,9-10,12-13H2,1H3
• InChIKey: KNIXZCFSOTVBDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[3-(pyridin-4-yl)azetidin-1-yl]-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-ethyl-6-[3-(pyridin-4-yl)azetidin-1-yl]-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-ethyl-6-[3-(4-pyridinyl)-1-azetidinyl]-2-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.217138
• LogD (pH = 7.4): 2.7260733
• Log P: 3.0606601
• 摩尔折射率: 93.8493 cm^3
• 极化性: 34.464996 Å^3
• 极化表面积: 45.15 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: 2.99
• LOG S: -2.71
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4