7-chloro-4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 827979
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: c1(N2Cc3c(OCC2)ccc(c3)Cl)c2c(nc(n1)C)CNCC2
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)c1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C17H19ClN4O/c1-11-20-15-9-19-5-4-14(15)17(21-11)22-6-7-23-16-3-2-13(18)8-12(16)10-22/h2-3,8,19H,4-7,9-10H2,1H3
• InChIKey: KFCPQMFCFMKCBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-(2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6860774
• LogD (pH = 7.4): 2.4217684
• Log P: 3.0189443
• 摩尔折射率: 92.0358 cm^3
• 极化性: 34.610756 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.05
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 1