4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(4-propylpyrimidine-5-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 820258
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(CN(C(=O)c2c(ncnc2)CCC)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H30N4O2/c1-4-5-17-16(10-21-13-22-17)20(26)23-9-8-19(25)24(11-15-6-7-15)18(12-23)14(2)3/h10,13-15,18H,4-9,11-12H2,1-3H3
• InChIKey: YTLDPXQDJXWRTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(4-propylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(4-propylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(4-propyl-5-pyrimidinyl)carbonyl]-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): 1.8927141
• LogD (pH = 7.4): 1.8927305
• Log P: 1.8927307
• 摩尔折射率: 101.2005 cm^3
• 极化性: 38.683193 Å^3
• 极化表面积: 66.4 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: 1.51
• LOG S: -3.1
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6