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

• ChemBase编号: 405508
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNc1nc(N)nc2c1CCNCC2)O
• InChI: InChI=1S/C18H25N5O3/c1-25-13-3-2-4-14(9-13)26-11-12(24)10-21-17-15-5-7-20-8-6-16(15)22-18(19)23-17/h2-4,9,12,20,24H,5-8,10-11H2,1H3,(H3,19,21,22,23)
• InChIKey: CYDFDJGMKFYSKV-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}amino)-3-(3-methoxyphenoxy)propan-2-ol
• IUPAC传统名: 1-({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-3-(3-methoxyphenoxy)propan-2-ol
• 别名: 1-[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-3-(3-methoxyphenoxy)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.071466
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -2.9502256
• LogD (pH = 7.4): -1.439423
• Log P: 0.73959655
• 摩尔折射率: 101.5887 cm^3
• 极化性: 37.77651 Å^3
• 极化表面积: 114.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 1.17
• LOG S: -1.81
• 极化表面积: 114.55 Å^2
• 可自由旋转的化学键: 7