4,6-dimethyl-1-{2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 544573
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H25N5O2/c1-14-12-17(5-6-20-14)22-7-4-8-23(10-9-22)18(25)13-24-16(3)11-15(2)21-19(24)26/h5-6,11-12H,4,7-10,13H2,1-3H3
• InChIKey: NOSLKZCGDWOWHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.214792
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5822291
• LogD (pH = 7.4): -1.3872818
• Log P: -0.13429247
• 摩尔折射率: 101.8199 cm^3
• 极化性: 37.73035 Å^3
• 极化表面积: 69.11 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: 0
• Log P: 0.53
• LOG S: -2.24
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3