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

• ChemBase编号: 361716
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(nc(nc2c1CCNCC2)CC)NCC(CN1CCCC1)O
• Canonical SMILES: CCc1nc(NCC(CN2CCCC2)O)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H29N5O/c1-2-16-20-15-6-8-18-7-5-14(15)17(21-16)19-11-13(23)12-22-9-3-4-10-22/h13,18,23H,2-12H2,1H3,(H,19,20,21)
• InChIKey: ASAXNGKOCLYWJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508976
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.5237894
• LogD (pH = 7.4): -2.6307406
• Log P: 1.0371901
• 摩尔折射率: 94.7383 cm^3
• 极化性: 35.595844 Å^3
• 极化表面积: 73.31 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: 1.53
• LOG S: -1.83
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 6