N4-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 822358
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)C)N)CCCN(C2)C1CCCCC1
• Canonical SMILES: Cc1cc(NCc2nn3c(c2)CN(CCC3)C2CCCCC2)nc(n1)N
• InChI: InChI=1S/C19H29N7/c1-14-10-18(23-19(20)22-14)21-12-15-11-17-13-25(8-5-9-26(17)24-15)16-6-3-2-4-7-16/h10-11,16H,2-9,12-13H2,1H3,(H3,20,21,22,23)
• InChIKey: GGBOSGQYBOHXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.013746
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.56027
• LogD (pH = 7.4): 0.31016445
• Log P: 1.8811096
• 摩尔折射率: 117.7921 cm^3
• 极化性: 39.220287 Å^3
• 极化表面积: 84.89 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: 2
• Log P: 2.62
• LOG S: -3.02
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4