(3R,4S)-N,N-dimethyl-1-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 485299
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(nc(cc1N1C[C@@H]([C@H](C1)N(C)C)C(C)C)C)N1CCOCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCOCC1)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C18H31N5O/c1-13(2)15-11-23(12-16(15)21(4)5)17-10-14(3)19-18(20-17)22-6-8-24-9-7-22/h10,13,15-16H,6-9,11-12H2,1-5H3/t15-,16+/m1/s1
• InChIKey: KRJVGXSLWJZXIB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-N,N-dimethyl-1-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-isopropyl-N,N-dimethyl-1-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-isopropyl-N,N-dimethyl-1-[6-methyl-2-(4-morpholinyl)-4-pyrimidinyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3879936
• LogD (pH = 7.4): 0.30778617
• Log P: 2.6296942
• 摩尔折射率: 99.6567 cm^3
• 极化性: 37.277653 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.67
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4