N,N,4-trimethyl-5-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine

• ChemBase编号: 323990
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C16H25N5O/c1-11-14(7-17-16(18-11)19(2)3)15(22)21-9-12-5-6-13(21)10-20(4)8-12/h7,12-13H,5-6,8-10H2,1-4H3/t12-,13+/m0/s1
• InChIKey: GBQRGHSMDDJOGG-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1065347
• LogD (pH = 7.4): -0.34066054
• Log P: 0.68313366
• 摩尔折射率: 88.4317 cm^3
• 极化性: 32.77058 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.27
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2