1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 428166
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(C(CN(c2c3c(ncn2)CCC3)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)c1ncnc2c1CCC2)C
• InChI: InChI=1S/C19H28N4O/c1-13(2)17-11-22(9-8-18(24)23(17)10-14-6-7-14)19-15-4-3-5-16(15)20-12-21-19/h12-14,17H,3-11H2,1-2H3
• InChIKey: DEDXOFKXPCTFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-isopropyl-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): 2.5881906
• LogD (pH = 7.4): 2.8965316
• Log P: 2.9023664
• 摩尔折射率: 95.7088 cm^3
• 极化性: 36.165417 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.79
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4