N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 664180
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C19H19N5O2/c1-12-14-6-2-3-7-15(14)19(26)24(23-12)11-18(25)21-10-17-20-9-13-5-4-8-16(13)22-17/h2-3,6-7,9H,4-5,8,10-11H2,1H3,(H,21,25)
• InChIKey: KBIHWFJJDVMYAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.404612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2238567
• LogD (pH = 7.4): 1.2238749
• Log P: 1.2238791
• 摩尔折射率: 96.9415 cm^3
• 极化性: 36.03017 Å^3
• 极化表面积: 87.55 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: 1
• Log P: 0.65
• LOG S: -2.3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4