N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 526119
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(ncc(c1)CN(c1c2c(ncn1)CCC2)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(c1ncnc2c1CCC2)C
• InChI: InChI=1S/C19H21N5O/c1-23(19-17-7-4-8-18(17)20-13-21-19)11-14-10-22-24(12-14)15-5-3-6-16(9-15)25-2/h3,5-6,9-10,12-13H,4,7-8,11H2,1-2H3
• InChIKey: UVZIBDQVEFCXRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.969274
• LogD (pH = 7.4): 3.280545
• Log P: 3.2864587
• 摩尔折射率: 99.3593 cm^3
• 极化性: 37.182827 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 3.11
• LOG S: -4.3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5