2-methyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 409869
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-16-21-15-18(19(25)22-16)20(26)24-12-6-11-23(13-14-24)10-5-9-17-7-3-2-4-8-17/h2-4,7-8,15H,5-6,9-14H2,1H3,(H,21,22,25)
• InChIKey: MWHROHSBUTXPFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-methyl-5-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.151395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.861251
• LogD (pH = 7.4): -0.1360001
• Log P: 0.69674325
• 摩尔折射率: 101.9237 cm^3
• 极化性: 39.005688 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.74
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5