(3S,4R)-N,N-dimethyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 561538
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: N1(C(=O)c2c(nc(N3CCN(CC3)C)nc2)C)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C20H34N6O/c1-14(2)17-12-26(13-18(17)23(4)5)19(27)16-11-21-20(22-15(16)3)25-9-7-24(6)8-10-25/h11,14,17-18H,7-10,12-13H2,1-6H3/t17-,18+/m0/s1
• InChIKey: HINGSAMYQLOEOT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-{[4-methyl-2-(4-methyl-1-piperazinyl)-5-pyrimidinyl]carbonyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.6121898
• LogD (pH = 7.4): -0.5820198
• Log P: 1.2908052
• 摩尔折射率: 110.762 cm^3
• 极化性: 41.65627 Å^3
• 极化表面积: 55.81 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: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4