4-methyl-N-[(4-phenyloxan-4-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 829329
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(nc(ccn1)C)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: Cc1ccnc(n1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C17H21N3O/c1-14-7-10-18-16(20-14)19-13-17(8-11-21-12-9-17)15-5-3-2-4-6-15/h2-7,10H,8-9,11-13H2,1H3,(H,18,19,20)
• InChIKey: IENLTIOCEBVSSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(4-phenyloxan-4-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-N-[(4-phenyloxan-4-yl)methyl]pyrimidin-2-amine
• 别名: 4-methyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.573471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.238789
• LogD (pH = 7.4): 2.265904
• Log P: 2.2662613
• 摩尔折射率: 85.2402 cm^3
• 极化性: 31.970926 Å^3
• 极化表面积: 47.04 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: 1
• Log P: 2.86
• LOG S: -3.71
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4