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

• ChemBase编号: 842466
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc(nc2c1CCNC2)N)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1nc(N)nc2c1CCNC2
• InChI: InChI=1S/C18H23N5O2/c1-24-15-5-2-4-12-11-23(8-3-9-25-16(12)15)17-13-6-7-20-10-14(13)21-18(19)22-17/h2,4-5,20H,3,6-11H2,1H3,(H2,19,21,22)
• InChIKey: PRWWDUMKQZSETA-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)-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)-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)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.315845
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.75647867
• LogD (pH = 7.4): 0.9696168
• Log P: 1.5793716
• 摩尔折射率: 98.5816 cm^3
• 极化性: 36.485622 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.66
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 2