N,N-dimethyl-6-{3-[1-(oxolan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidin-4-amine

• ChemBase编号: 402314
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1n(ccc1c1cc(c2cc(ncn2)N(C)C)ccc1)CC1OCCC1
• Canonical SMILES: CN(c1ncnc(c1)c1cccc(c1)c1ccn(n1)CC1CCCO1)C
• InChI: InChI=1S/C20H23N5O/c1-24(2)20-12-19(21-14-22-20)16-6-3-5-15(11-16)18-8-9-25(23-18)13-17-7-4-10-26-17/h3,5-6,8-9,11-12,14,17H,4,7,10,13H2,1-2H3
• InChIKey: OYWOVJXCRQSNKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{3-[1-(oxolan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-6-{3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]phenyl}pyrimidin-4-amine
• 别名: N,N-dimethyl-6-{3-[1-(tetrahydro-2-furanylmethyl)-1H-pyrazol-3-yl]phenyl}-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5919147
• LogD (pH = 7.4): 3.663837
• Log P: 3.6648374
• 摩尔折射率: 114.1509 cm^3
• 极化性: 41.195564 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.52
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5