N2,N2-dimethyl-N4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 743771
• 分子式: C17H26N8
• 平均质量: 342.44194
• 单一同位素质量: 342.22804287
• SMILES: n1c(nc2c(c1NCc1n3c(nn1)CCCCC3)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCc2nnc3n2CCCCC3)c2c(n1)CNCC2)C
• InChI: InChI=1S/C17H26N8/c1-24(2)17-20-13-10-18-8-7-12(13)16(21-17)19-11-15-23-22-14-6-4-3-5-9-25(14)15/h18H,3-11H2,1-2H3,(H,19,20,21)
• InChIKey: KYLROFZIZFCJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.139454
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5652149
• LogD (pH = 7.4): 0.1595856
• Log P: 0.7651092
• 摩尔折射率: 102.1849 cm^3
• 极化性: 36.442757 Å^3
• 极化表面积: 83.79 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: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -1.76
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 4