N-[(4-phenyloxan-4-yl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 741601
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCC1(CCOCC1)c1ccccc1)C)C
• InChI: InChI=1S/C22H27N5O/c1-16-20(17(2)27(3)26-16)19-9-12-23-21(25-19)24-15-22(10-13-28-14-11-22)18-7-5-4-6-8-18/h4-9,12H,10-11,13-15H2,1-3H3,(H,23,24,25)
• InChIKey: OETYSTPKGCTKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.251816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.923257
• LogD (pH = 7.4): 2.9267144
• Log P: 2.9267585
• 摩尔折射率: 124.0575 cm^3
• 极化性: 43.26801 Å^3
• 极化表面积: 64.86 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: 1
• Log P: 2.66
• LOG S: -4.23
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5