6-methyl-2-(3-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 788386
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN2CC3N(CCC2)CCC3)ccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCCN2C(C1)CCC2
• InChI: InChI=1S/C20H26N4O/c1-15-11-19(25)22-20(21-15)17-6-2-5-16(12-17)13-23-8-4-10-24-9-3-7-18(24)14-23/h2,5-6,11-12,18H,3-4,7-10,13-14H2,1H3,(H,21,22,25)
• InChIKey: IYPQWGWJBFYGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(3-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-(3-{octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl}phenyl)-3H-pyrimidin-4-one
• 别名: 2-[3-(hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl)phenyl]-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.036433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6789694
• LogD (pH = 7.4): -0.8677081
• Log P: 0.71046996
• 摩尔折射率: 102.5087 cm^3
• 极化性: 38.659298 Å^3
• 极化表面积: 47.94 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: 1.76
• LOG S: -3.17
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3