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

• ChemBase编号: 397291
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1c(nc2c(c1NCCc1c[nH]nc1)CCNCC2)c1ccccc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCc1c[nH]nc1)c1ccccc1
• InChI: InChI=1S/C19H22N6/c1-2-4-15(5-3-1)18-24-17-8-10-20-9-7-16(17)19(25-18)21-11-6-14-12-22-23-13-14/h1-5,12-13,20H,6-11H2,(H,22,23)(H,21,24,25)
• InChIKey: DPHVFSVGQYAKQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.51549
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.50565714
• LogD (pH = 7.4): 0.67861766
• Log P: 2.794134
• 摩尔折射率: 112.4305 cm^3
• 极化性: 37.969913 Å^3
• 极化表面积: 78.52 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: 3
• Log P: 1.47
• LOG S: -1.89
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5