N-cyclopropyl-4-(2,5-dihydro-1H-pyrrol-1-yl)-7-(1H-imidazol-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 449191
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c1(nc(nc2c1CCN(Cc1nc[nH]c1)CC2)NC1CC1)N1CC=CC1
• Canonical SMILES: C1=CCN(C1)c1nc(NC2CC2)nc2c1CCN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C19H25N7/c1-2-8-26(7-1)18-16-5-9-25(12-15-11-20-13-21-15)10-6-17(16)23-19(24-18)22-14-3-4-14/h1-2,11,13-14H,3-10,12H2,(H,20,21)(H,22,23,24)
• InChIKey: NBTVJRSEQCLUPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908333
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8676372
• LogD (pH = 7.4): 1.1563525
• Log P: 1.7123011
• 摩尔折射率: 106.2397 cm^3
• 极化性: 38.2614 Å^3
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.08
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 5