1-{1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}-4-methyl-1,4-diazepane

• ChemBase编号: 656765
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C22H26N6O2/c1-16-19(21(29)27-11-5-10-26(2)12-13-27)15-24-28(16)22-23-9-8-20(25-22)17-6-4-7-18(14-17)30-3/h4,6-9,14-15H,5,10-13H2,1-3H3
• InChIKey: SUFFMUCYJZXFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}-4-methyl-1,4-diazepane
• IUPAC传统名: 1-{1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}-4-methyl-1,4-diazepane
• 别名: 1-({1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.12527671
• LogD (pH = 7.4): 1.5909592
• Log P: 2.0943775
• 摩尔折射率: 117.1944 cm^3
• 极化性: 44.871555 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.58
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3