2-amino-6-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 711276
• 分子式: C18H21ClN6O
• 平均质量: 372.85194
• 单一同位素质量: 372.146537
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(Cc2[nH]c3c(c2C)cccc3Cl)CC1
• Canonical SMILES: O=c1cc(nc([nH]1)N)N1CCN(CC1)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C18H21ClN6O/c1-11-12-3-2-4-13(19)17(12)21-14(11)10-24-5-7-25(8-6-24)15-9-16(26)23-18(20)22-15/h2-4,9,21H,5-8,10H2,1H3,(H3,20,22,23,26)
• InChIKey: BBUCMEJDHRKNBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}-3H-pyrimidin-4-one
• 别名: 2-amino-6-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.055811
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.87982607
• LogD (pH = 7.4): 2.1402574
• Log P: 2.236788
• 摩尔折射率: 112.6265 cm^3
• 极化性: 39.784374 Å^3
• 极化表面积: 89.75 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: 3
• 质子供体: 3
• Log P: 2.52
• LOG S: -4.07
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 3