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

• ChemBase编号: 855997
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: N1(C(CN(c2c3c(ncn2)scc3)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)c1ncnc2c1ccs2)C
• InChI: InChI=1S/C18H24N4OS/c1-12(2)15-10-21(7-5-16(23)22(15)9-13-3-4-13)17-14-6-8-24-18(14)20-11-19-17/h6,8,11-13,15H,3-5,7,9-10H2,1-2H3
• InChIKey: BTKPKGXQUVYSLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-{thieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one

理论计算性质

Provided by Chembridge

• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.01

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2530696
• LogD (pH = 7.4): 3.2641091
• Log P: 3.264252
• 摩尔折射率: 96.5441 cm^3
• 极化性: 37.04611 Å^3
• 极化表面积: 49.33 Å^2