2-amino-2-methyl-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 555768
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(nc(nc(c1)C1CN(C(=O)C(N)(C)C)CCC1)C)N1CCCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)C(=O)C(N)(C)C
• InChI: InChI=1S/C18H29N5O/c1-13-20-15(11-16(21-13)22-8-4-5-9-22)14-7-6-10-23(12-14)17(24)18(2,3)19/h11,14H,4-10,12,19H2,1-3H3
• InChIKey: SRIGUEPGQZPBGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-methyl-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-amino-2-methyl-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: (1,1-dimethyl-2-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5432177
• LogD (pH = 7.4): 0.46283892
• Log P: 1.7264498
• 摩尔折射率: 96.6317 cm^3
• 极化性: 36.65554 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.45
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3