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

• ChemBase编号: 786166
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(c1c2c(ncn1)CCNCC2)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H24N6/c1-13-4-3-5-16-18(13)24-17(23-16)8-11-25(2)19-14-6-9-20-10-7-15(14)21-12-22-19/h3-5,12,20H,6-11H2,1-2H3,(H,23,24)
• InChIKey: NMSUTPMOFNRAIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.914731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4886857
• LogD (pH = 7.4): 0.38799578
• Log P: 2.5032907
• 摩尔折射率: 100.7899 cm^3
• 极化性: 38.815254 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 1.94
• LOG S: -2.3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4