N,N,4-trimethyl-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 838687
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)CC(C1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C16H19N5O/c1-11-14(8-18-16(19-11)20(2)3)15(22)21-9-13(10-21)12-5-4-6-17-7-12/h4-8,13H,9-10H2,1-3H3
• InChIKey: TVKWCOGJHFTUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46422598
• LogD (pH = 7.4): 0.5486015
• Log P: 0.54981786
• 摩尔折射率: 85.8111 cm^3
• 极化性: 31.459793 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -1.65
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3