4-[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase编号: 659368
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)NCc1n[nH]c2c1CCC2
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc(NCc2n[nH]c3c2CCC3)c2c(n1)CNCC2
• InChI: InChI=1S/C21H23N7O/c22-19(29)12-4-6-13(7-5-12)20-25-17-10-23-9-8-15(17)21(26-20)24-11-18-14-2-1-3-16(14)27-28-18/h4-7,23H,1-3,8-11H2,(H2,22,29)(H,27,28)(H,24,25,26)
• InChIKey: JLZNMUCMKYOGCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-{4-[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.98159
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.6080549
• LogD (pH = 7.4): 1.1474051
• Log P: 1.9449437
• 摩尔折射率: 124.445 cm^3
• 极化性: 41.903152 Å^3
• 极化表面积: 121.61 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: 5
• 质子供体: 4
• Log P: 0.58
• LOG S: -2.54
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 5