2-(2-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)acetic acid

• ChemBase编号: 411737
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c12c(nc(nc1CCN(CC(=O)O)CC2)C)NCCN1CCCCC1
• Canonical SMILES: OC(=O)CN1CCc2c(CC1)nc(nc2NCCN1CCCCC1)C
• InChI: InChI=1S/C18H29N5O2/c1-14-20-16-6-11-23(13-17(24)25)10-5-15(16)18(21-14)19-7-12-22-8-3-2-4-9-22/h2-13H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: KDZFROXIVKIRIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)acetic acid
• IUPAC传统名: (2-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)acetic acid
• 别名: {2-methyl-4-[(2-piperidin-1-ylethyl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.1622
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.404156
• LogD (pH = 7.4): -2.581662
• Log P: -1.74482
• 摩尔折射率: 100.1292 cm^3
• 极化性: 37.343037 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.12
• LOG S: -5.61
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6