N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 442861
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1n[nH]c2c1CCC2
• Canonical SMILES: c1ccc(cc1)c1nc(NCc2n[nH]c3c2CCC3)c2c(n1)CNCC2
• InChI: InChI=1S/C20H22N6/c1-2-5-13(6-3-1)19-23-17-11-21-10-9-15(17)20(24-19)22-12-18-14-7-4-8-16(14)25-26-18/h1-3,5-6,21H,4,7-12H2,(H,25,26)(H,22,23,24)
• InChIKey: FGHTTXJYOLAHOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.415033
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.61183095
• LogD (pH = 7.4): 2.3674161
• Log P: 3.167271
• 摩尔折射率: 115.3666 cm^3
• 极化性: 39.074554 Å^3
• 极化表面积: 78.52 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: 4
• 质子供体: 3
• Log P: 1.63
• LOG S: -2.11
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4