N2,N2,N4-trimethyl-N4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 394470
• 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)CCNCC2)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(c1nc2CCNCCc2c(n1)N(Cc1n[nH]c2c1CCCC2)C)C
• InChI: InChI=1S/C19H29N7/c1-25(2)19-21-15-9-11-20-10-8-14(15)18(22-19)26(3)12-17-13-6-4-5-7-16(13)23-24-17/h20H,4-12H2,1-3H3,(H,23,24)
• InChIKey: NWHQGJCXGRSKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4-trimethyl-N4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2,N2,N4-trimethyl-N4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~,N~2~,N~4~-trimethyl-N~4~-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.421288
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6634561
• LogD (pH = 7.4): 0.62098676
• Log P: 2.7822657
• 摩尔折射率: 107.8653 cm^3
• 极化性: 39.06712 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: 3.25
• LOG S: -3.56
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 4