2-amino-4-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 657844
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cnc(nc1)NCC1OCCC1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)NCC1CCCO1)CNCC2
• InChI: InChI=1S/C18H21N7O/c19-6-13-16(14-10-21-4-3-15(14)25-17(13)20)11-7-22-18(23-8-11)24-9-12-2-1-5-26-12/h7-8,12,21H,1-5,9-10H2,(H2,20,25)(H,22,23,24)
• InChIKey: CFGRIIUYVFPMQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-{2-[(tetrahydro-2-furanylmethyl)amino]-5-pyrimidinyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.522733
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.8032699
• LogD (pH = 7.4): -1.4541839
• Log P: 0.29913008
• 摩尔折射率: 100.8114 cm^3
• 极化性: 38.1171 Å^3
• 极化表面积: 121.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.02
• LOG S: -1.04
• 极化表面积: 121.77 Å^2
• 可自由旋转的化学键: 4