4-({4-[(cyclopent-3-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 746344
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c(CN2CCc3c(ncnc3CC2)NC2CC=CC2)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(CC1)ncnc2NC1CC=CC1
• InChI: InChI=1S/C18H22N6O2/c25-18(26)16-12(9-21-23-16)10-24-7-5-14-15(6-8-24)19-11-20-17(14)22-13-3-1-2-4-13/h1-2,9,11,13H,3-8,10H2,(H,21,23)(H,25,26)(H,19,20,22)
• InChIKey: PLIPCHAEPLHOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(cyclopent-3-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[4-(cyclopent-3-en-1-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[4-(cyclopent-3-en-1-ylamino)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0570688
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.2732538
• LogD (pH = 7.4): -1.3025569
• Log P: -1.2575575
• 摩尔折射率: 101.9731 cm^3
• 极化性: 36.53385 Å^3
• 极化表面积: 107.03 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: 6
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.78
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 5