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

• ChemBase编号: 461186
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H22N6/c1-24(19-17-7-9-20-10-8-18(17)21-14-22-19)12-15-11-23-25(13-15)16-5-3-2-4-6-16/h2-6,11,13-14,20H,7-10,12H2,1H3
• InChIKey: XEXIZLZWCAKBJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-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): -0.7018465
• LogD (pH = 7.4): 0.40117574
• Log P: 2.4792504
• 摩尔折射率: 101.1735 cm^3
• 极化性: 38.041306 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 1.96
• LOG S: -2.3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4