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

• ChemBase编号: 445168
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)N(Cc1n(cnn1)C)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccccc1)Cc1nncn1C
• InChI: InChI=1S/C19H23N7/c1-25(12-17-24-21-13-26(17)2)19-15-8-10-20-11-9-16(15)22-18(23-19)14-6-4-3-5-7-14/h3-7,13,20H,8-12H2,1-2H3
• InChIKey: VLCUSOUPNJCVGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3012654
• LogD (pH = 7.4): -0.116076045
• Log P: 1.9929888
• 摩尔折射率: 115.6176 cm^3
• 极化性: 38.925816 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.49
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4