N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 325671
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1(ncc(c1)CNc1c2c(ncn1)CCNCC2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H22N6/c1-14-3-2-4-16(9-14)25-12-15(11-24-25)10-21-19-17-5-7-20-8-6-18(17)22-13-23-19/h2-4,9,11-13,20H,5-8,10H2,1H3,(H,21,22,23)
• InChIKey: ODQCKINDLYYQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-{[1-(3-methylphenyl)-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: 19.168604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8261636
• LogD (pH = 7.4): 0.274765
• Log P: 2.3574061
• 摩尔折射率: 101.9799 cm^3
• 极化性: 37.96293 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: 2.02
• LOG S: -2.36
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4