(1S,9R)-11-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 708461
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)c2c(nc(n1)C)CNCC2
• Canonical SMILES: Cc1nc2CNCCc2c(n1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H23N5O/c1-12-21-16-8-20-6-5-15(16)19(22-12)23-9-13-7-14(11-23)17-3-2-4-18(25)24(17)10-13/h2-4,13-14,20H,5-11H2,1H3
• InChIKey: VAOCKEVXBOMOOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-(2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.121469
• LogD (pH = 7.4): 0.6149796
• Log P: 1.2136084
• 摩尔折射率: 100.3591 cm^3
• 极化性: 36.479984 Å^3
• 极化表面积: 61.36 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: -0.39
• LOG S: -2.64
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 1