N,2-bis(cyclopropylmethyl)-7-(1H-imidazol-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 663430
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(c2c(nc(n1)CC1CC1)CCN(Cc1ncc[nH]1)CC2)NCC1CC1
• Canonical SMILES: c1cnc([nH]1)CN1CCc2c(CC1)nc(nc2NCC1CC1)CC1CC1
• InChI: InChI=1S/C20H28N6/c1-2-14(1)11-18-24-17-6-10-26(13-19-21-7-8-22-19)9-5-16(17)20(25-18)23-12-15-3-4-15/h7-8,14-15H,1-6,9-13H2,(H,21,22)(H,23,24,25)
• InChIKey: ILRXQQGPVRYORR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-bis(cyclopropylmethyl)-7-(1H-imidazol-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N,2-bis(cyclopropylmethyl)-7-(1H-imidazol-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N,2-bis(cyclopropylmethyl)-7-(1H-imidazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 12.6184845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2368662
• LogD (pH = 7.4): 2.0699162
• Log P: 2.447935
• 摩尔折射率: 104.6942 cm^3
• 极化性: 39.127422 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.73
• LOG S: -3.09
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7