4-tert-butyl-6-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 529147
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(cc(nc(=O)[nH]1)C(C)(C)C)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=c1[nH]c(cc(n1)C(C)(C)C)C(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H30N4O2/c1-19(2,3)16-13-15(20-18(25)21-16)17(24)23-10-6-9-22(11-12-23)14-7-4-5-8-14/h13-14H,4-12H2,1-3H3,(H,20,21,25)
• InChIKey: MICVRGAKVGNNNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-6-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-tert-butyl-6-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-2-one
• 别名: 4-tert-butyl-6-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.436968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2235538
• LogD (pH = 7.4): 0.37981513
• Log P: 1.2391881
• 摩尔折射率: 99.5073 cm^3
• 极化性: 37.971066 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.29
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3