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

• ChemBase编号: 610713
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1c2c([nH]c1CCCNc1c3c(ncn1)CCNCC3)ccc(c2C)C
• Canonical SMILES: Cc1ccc2c(c1C)nc([nH]2)CCCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C20H26N6/c1-13-5-6-17-19(14(13)2)26-18(25-17)4-3-9-22-20-15-7-10-21-11-8-16(15)23-12-24-20/h5-6,12,21H,3-4,7-11H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: BRPMGKXUTCXWOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291162
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6403713
• LogD (pH = 7.4): 0.4744111
• Log P: 2.6701076
• 摩尔折射率: 106.3513 cm^3
• 极化性: 40.57979 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: 2.71
• LOG S: -3.06
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5