N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 363566
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1c([nH]c2c1cccc2)CCCNc1nc(nc2c1CCNCC2)C
• Canonical SMILES: Cc1nc(NCCCc2nc3c([nH]2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H24N6/c1-13-22-15-9-12-20-11-8-14(15)19(23-13)21-10-4-7-18-24-16-5-2-3-6-17(16)25-18/h2-3,5-6,20H,4,7-12H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: ATRPLESCJXLEAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 12.543379
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.744402
• LogD (pH = 7.4): 0.17180197
• Log P: 2.3273048
• 摩尔折射率: 100.8933 cm^3
• 极化性: 38.81655 Å^3
• 极化表面积: 78.52 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: 3
• Log P: 2.07
• LOG S: -2.41
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5