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

• ChemBase编号: 551082
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(nc(nc2c1CCNCC2)N)NC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: Nc1nc(NC2CCCN(C2)Cc2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H28N6/c21-20-24-18-9-11-22-10-8-17(18)19(25-20)23-16-7-4-12-26(14-16)13-15-5-2-1-3-6-15/h1-3,5-6,16,22H,4,7-14H2,(H3,21,23,24,25)
• InChIKey: BAXNZNJDQQGUNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.59508
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.2847447
• LogD (pH = 7.4): -1.2484149
• Log P: 2.0922353
• 摩尔折射率: 108.4537 cm^3
• 极化性: 40.26561 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: 2.12
• LOG S: -2.57
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4