2-amino-N-[(4-methyloxan-4-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 614489
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(nc(C(=O)NCC2(CCOCC2)C)cc(n1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(=O)NCC1(C)CCOCC1)C(C)C
• InChI: InChI=1S/C15H24N4O2/c1-10(2)11-8-12(19-14(16)18-11)13(20)17-9-15(3)4-6-21-7-5-15/h8,10H,4-7,9H2,1-3H3,(H,17,20)(H2,16,18,19)
• InChIKey: IIOBWZZLSHXWSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(4-methyloxan-4-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-isopropyl-N-[(4-methyloxan-4-yl)methyl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-isopropyl-N-[(4-methyltetrahydro-2H-pyran-4-yl)methyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1297245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.53393
• LogD (pH = 7.4): 1.5344356
• Log P: 1.5344422
• 摩尔折射率: 82.4563 cm^3
• 极化性: 30.843195 Å^3
• 极化表面积: 90.13 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.93
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 4