4-[({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-1-methylpiperidin-4-ol

• ChemBase编号: 573605
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1c(c2c(nc1C1CCCC1)CCNCC2)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNc1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-25-12-8-20(26,9-13-25)14-22-19-16-6-10-21-11-7-17(16)23-18(24-19)15-4-2-3-5-15/h15,21,26H,2-14H2,1H3,(H,22,23,24)
• InChIKey: QCEIEDIFEDQHTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.322623
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.0482187
• LogD (pH = 7.4): -2.1074767
• Log P: 1.346564
• 摩尔折射率: 106.823 cm^3
• 极化性: 40.39082 Å^3
• 极化表面积: 73.31 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: 5
• 质子供体: 3
• Log P: 1.16
• LOG S: -1.8
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 4