4,6-dimethyl-1-{2-oxo-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 365487
• 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(Cc2ccncc2)CCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CC(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H25N5O2/c1-15-12-16(2)24(19(26)21-15)14-18(25)23-9-3-8-22(10-11-23)13-17-4-6-20-7-5-17/h4-7,12H,3,8-11,13-14H2,1-2H3
• InChIKey: QMFUGTZMGWJCPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{2-oxo-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{2-oxo-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{2-oxo-2-[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]ethyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.214931
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4438012
• LogD (pH = 7.4): -0.79734933
• Log P: -0.43230972
• 摩尔折射率: 101.3425 cm^3
• 极化性: 38.186646 Å^3
• 极化表面积: 69.11 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: 5
• 质子供体: 0
• Log P: -0.33
• LOG S: -1.52
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4