4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine

• ChemBase编号: 387513
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(N2Cc3c(OCCC2)c(OC)ccc3)c2c(nc1N(C)C)CNCC2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-24(2)20-22-16-12-21-9-8-15(16)19(23-20)25-10-5-11-27-18-14(13-25)6-4-7-17(18)26-3/h4,6-7,21H,5,8-13H2,1-3H3
• InChIKey: JTIYARPKSJRURN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• 别名: 4-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.19220828
• LogD (pH = 7.4): 1.9155282
• Log P: 2.5163414
• 摩尔折射率: 108.3098 cm^3
• 极化性: 40.163227 Å^3
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.97
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 3