7-(piperidin-3-ylmethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 858390
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c12c(ncnc1CCN(CC1CNCCC1)CC2)NCCc1c[nH]nc1
• Canonical SMILES: C1CCC(CN1)CN1CCc2c(CC1)ncnc2NCCc1c[nH]nc1
• InChI: InChI=1S/C19H29N7/c1-2-16(10-20-6-1)13-26-8-4-17-18(5-9-26)22-14-23-19(17)21-7-3-15-11-24-25-12-15/h11-12,14,16,20H,1-10,13H2,(H,24,25)(H,21,22,23)
• InChIKey: NYPNIBJXQGTPCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(piperidin-3-ylmethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(piperidin-3-ylmethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(piperidin-3-ylmethyl)-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: 15.515493
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.574496
• LogD (pH = 7.4): -2.455919
• Log P: 0.879975
• 摩尔折射率: 107.1897 cm^3
• 极化性: 39.53638 Å^3
• 极化表面积: 81.76 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: 5
• 质子供体: 3
• Log P: 1.61
• LOG S: -2.16
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 6