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

• ChemBase编号: 359104
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1nc2c([nH]1)cc(c(c2)C)C)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C19H24N6/c1-12-8-16-17(9-13(12)2)24-18(23-16)10-25(3)19-14-4-6-20-7-5-15(14)21-11-22-19/h8-9,11,20H,4-7,10H2,1-3H3,(H,23,24)
• InChIKey: PFNNUSJPLHHDED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.952028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.77622306
• LogD (pH = 7.4): 0.69441456
• Log P: 2.7796993
• 摩尔折射率: 101.1317 cm^3
• 极化性: 38.81239 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.41
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3