4-(cyclopropylmethyl)-1-(2-methyl-5-propylpyrimidin-4-yl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 561041
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(CN(c2nc(ncc2CCC)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(=O)N(C(C1)C(C)C)CC1CC1)C
• InChI: InChI=1S/C20H32N4O/c1-5-6-17-11-21-15(4)22-20(17)23-10-9-19(25)24(12-16-7-8-16)18(13-23)14(2)3/h11,14,16,18H,5-10,12-13H2,1-4H3
• InChIKey: DTIMIJUUFDTMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(2-methyl-5-propylpyrimidin-4-yl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-(2-methyl-5-propyl-4-pyrimidinyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3412602
• LogD (pH = 7.4): 3.9636998
• Log P: 3.982546
• 摩尔折射率: 102.119 cm^3
• 极化性: 38.73495 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6