4-(cyclopropylmethyl)-3-(propan-2-yl)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 567230
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc(ncc1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C20H32N4O/c1-14(2)18-13-23(10-8-19(25)24(18)11-16-5-6-16)12-17-7-9-21-20(22-17)15(3)4/h7,9,14-16,18H,5-6,8,10-13H2,1-4H3
• InChIKey: BKIVQGMBMSFAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(2-isopropylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(2-isopropylpyrimidin-4-yl)methyl]-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): 1.8603678
• LogD (pH = 7.4): 3.0103533
• Log P: 3.0902042
• 摩尔折射率: 100.3556 cm^3
• 极化性: 39.20091 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.45
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6