N,N,4-trimethyl-5-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 443722
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C(=O)(N1C(c2noc(c2)C(C)C)CCC1)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H25N5O2/c1-11(2)16-9-14(21-25-16)15-7-6-8-23(15)17(24)13-10-19-18(22(4)5)20-12(13)3/h9-11,15H,6-8H2,1-5H3
• InChIKey: ASHRFXFDVWKFOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: 5-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-{[2-(5-isopropyl-3-isoxazolyl)-1-pyrrolidinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.140265
• LogD (pH = 7.4): 2.1412165
• Log P: 2.1412287
• 摩尔折射率: 97.5242 cm^3
• 极化性: 35.654575 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.98
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4