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

• ChemBase编号: 705544
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: c1(nc(cc(n1)CC)NCc1nn2c(c1)CN(CCC2)CCC)N(C)C
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNc1cc(CC)nc(n1)N(C)C
• InChI: InChI=1S/C19H31N7/c1-5-8-25-9-7-10-26-17(14-25)11-16(23-26)13-20-18-12-15(6-2)21-19(22-18)24(3)4/h11-12H,5-10,13-14H2,1-4H3,(H,20,21,22)
• InChIKey: JRPIQUQBQPOOOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.164227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.053521
• LogD (pH = 7.4): 0.9906758
• Log P: 2.598675
• 摩尔折射率: 120.4056 cm^3
• 极化性: 39.9465 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.75
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7