1-(2-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 438083
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(Cn1nc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C16H25N5O/c1-11-8-14(4)20(16(22)18-11)7-6-17-13(3)10-21-15(5)9-12(2)19-21/h8-9,13,17H,6-7,10H2,1-5H3
• InChIKey: UJMBYUPAQDOBKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}ethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4592905
• LogD (pH = 7.4): -1.1191193
• Log P: 0.64810145
• 摩尔折射率: 100.1479 cm^3
• 极化性: 33.330326 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.37
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6