(1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3-propylpiperidin-3-yl)methanol

• ChemBase编号: 839872
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)c1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C17H29N5O/c1-2-6-17(12-23)7-3-10-22(11-17)15-13-4-8-19-9-5-14(13)20-16(18)21-15/h19,23H,2-12H2,1H3,(H2,18,20,21)
• InChIKey: HYRGWGYOYJRHAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.069182
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9062206
• LogD (pH = 7.4): -0.45123637
• Log P: 1.7205249
• 摩尔折射率: 94.834 cm^3
• 极化性: 35.28715 Å^3
• 极化表面积: 87.3 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: 4
• 质子供体: 3
• Log P: 1.21
• LOG S: -1.55
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4