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

• ChemBase编号: 667870
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: n1c(cc([nH]1)CNc1c2c(ncn1)CCNCC2)c1ccccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C18H20N6/c1-2-4-13(5-3-1)17-10-14(23-24-17)11-20-18-15-6-8-19-9-7-16(15)21-12-22-18/h1-5,10,12,19H,6-9,11H2,(H,23,24)(H,20,21,22)
• InChIKey: BYMFRNQAONHKFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.121219
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1679547
• LogD (pH = 7.4): -0.066925
• Log P: 2.015427
• 摩尔折射率: 96.9061 cm^3
• 极化性: 36.88895 Å^3
• 极化表面积: 78.52 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: 3
• Log P: 1.67
• LOG S: -1.96
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4