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

• ChemBase编号: 824301
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1(ncc(c1)CNc1nc(nc2c1CCNCC2)C)c1ccccc1
• Canonical SMILES: Cc1nc(NCc2cnn(c2)c2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H22N6/c1-14-23-18-8-10-20-9-7-17(18)19(24-14)21-11-15-12-22-25(13-15)16-5-3-2-4-6-16/h2-6,12-13,20H,7-11H2,1H3,(H,21,23,24)
• InChIKey: PJZZRPDMNKVHOY-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 19.468014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0110164
• LogD (pH = 7.4): 0.23336148
• Log P: 2.3636575
• 摩尔折射率: 101.5631 cm^3
• 极化性: 37.963493 Å^3
• 极化表面积: 67.66 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: 1.84
• LOG S: -2.2
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4