3-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}(methyl)amino)-1-phenylpropan-1-ol

• ChemBase编号: 847393
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c(c2c(nc1C1CC1)CCNCC2)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)C1CC1)CCC(c1ccccc1)O
• InChI: InChI=1S/C21H28N4O/c1-25(14-11-19(26)15-5-3-2-4-6-15)21-17-9-12-22-13-10-18(17)23-20(24-21)16-7-8-16/h2-6,16,19,22,26H,7-14H2,1H3
• InChIKey: MFLGKRMYLOINMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}(methyl)amino)-1-phenylpropan-1-ol
• IUPAC传统名: 3-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}(methyl)amino)-1-phenylpropan-1-ol
• 别名: 3-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)(methyl)amino]-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.442731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1444742
• LogD (pH = 7.4): 1.053141
• Log P: 3.1721642
• 摩尔折射率: 105.6633 cm^3
• 极化性: 39.977108 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.38
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6