N4-(cyclopent-3-en-1-yl)-7-(piperidin-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 509124
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(nc(nc2c1CCN(CC2)CC1CCNCC1)N)NC1CC=CC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NC1CC=CC1)CC1CCNCC1
• InChI: InChI=1S/C19H30N6/c20-19-23-17-8-12-25(13-14-5-9-21-10-6-14)11-7-16(17)18(24-19)22-15-3-1-2-4-15/h1-2,14-15,21H,3-13H2,(H3,20,22,23,24)
• InChIKey: VMSWCKYOMPUABU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.593603
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.6025863
• LogD (pH = 7.4): -3.4151225
• Log P: 1.3637402
• 摩尔折射率: 106.4097 cm^3
• 极化性: 38.90659 Å^3
• 极化表面积: 79.1 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: 3
• Log P: 2.72
• LOG S: -3.01
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4