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

• ChemBase编号: 625646
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(c2c(ncn1)CCNCC2)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)CCCc1nccn1C
• InChI: InChI=1S/C16H24N6/c1-21-11-9-18-15(21)4-3-10-22(2)16-13-5-7-17-8-6-14(13)19-12-20-16/h9,11-12,17H,3-8,10H2,1-2H3
• InChIKey: YXRAHKSXSORABF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0772982
• LogD (pH = 7.4): -1.1762832
• Log P: 1.0974784
• 摩尔折射率: 89.4447 cm^3
• 极化性: 33.13921 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 0.15
• LOG S: -1.82
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5