N4-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 480189
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(c1nc2CNCCc2c(n1)N(Cc1n[nH]c2c1CCCCC2)C)C
• InChI: InChI=1S/C19H29N7/c1-25(2)19-21-16-11-20-10-9-14(16)18(22-19)26(3)12-17-13-7-5-4-6-8-15(13)23-24-17/h20H,4-12H2,1-3H3,(H,23,24)
• InChIKey: XNKIFNOIJCBSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N~2~,N~2~,N~4~-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.421458
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6649041
• LogD (pH = 7.4): 2.388469
• Log P: 2.9898214
• 摩尔折射率: 107.7669 cm^3
• 极化性: 39.142437 Å^3
• 极化表面积: 72.97 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: 3.41
• LOG S: -3.7
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 4