N2,N2,6-trimethyl-N4-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 446869
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: c1(nc(cc(n1)C)NCc1nn2c(c1)CN(CC(C)C)CCC2)N(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNc1cc(C)nc(n1)N(C)C)C
• InChI: InChI=1S/C19H31N7/c1-14(2)12-25-7-6-8-26-17(13-25)10-16(23-26)11-20-18-9-15(3)21-19(22-18)24(4)5/h9-10,14H,6-8,11-13H2,1-5H3,(H,20,21,22)
• InChIKey: KOIRGHHFSIQBCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,6-trimethyl-N4-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,6-trimethyl-N4-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N~2~,N~2~,6-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.19625
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3811116
• LogD (pH = 7.4): 0.6285383
• Log P: 2.263112
• 摩尔折射率: 120.2503 cm^3
• 极化性: 39.947006 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.58
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6