N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 525201
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(c2c(ncn1)CCC2)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(c1ncnc2c1CCC2)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C17H17N5O/c1-22(17-14-3-2-4-15(14)19-11-20-17)10-13-9-16(21-23-13)12-5-7-18-8-6-12/h5-9,11H,2-4,10H2,1H3
• InChIKey: XTASPNWBARTGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]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): 2.145508
• LogD (pH = 7.4): 2.4525273
• Log P: 2.4582613
• 摩尔折射率: 88.4612 cm^3
• 极化性: 33.625496 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 1.67
• LOG S: -2.87
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4